E. Herbst

Chinese Academy of Sciences, Peping, Beijing, China

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Publications (459)1749.72 Total impact

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    ABSTRACT: Both grain surface and gas phase chemistry have been invoked to explain the disparate relative abundances of methyl formate and its structural isomers acetic acid and glycolaldehyde in the Sgr B2(N) star-forming region. While a network of grain surface chemistry involving radical–radical reactions during the warm-up phase of a hot core is the most chemically viable option proposed to date, neither qualitative nor quantitative agreement between modeling and observation has yet been obtained. In this study, we seek to test additional grain surface and gas phase processes to further investigate methyl formate-related chemistry by implementing several modifications to the Ohio State University gas/grain chemical network. We added two new gas phase chemical pathways leading to methyl formate, one involving an exothermic, barrierless reaction of protonated methanol with neutral formic acid; and one involving the reaction of protonated formic acid with neutral methanol to form both the cis and trans forms of protonated methyl formate. In addition to these gas phase processes, we have also investigated whether the relative product branching ratios for methanol photodissociation on grains influence the relative abundances of methyl formate and its structural isomers. We find that while the new gas phase formation pathways do not alter the relative abundances of methyl formate and its structural isomers, changes in the photodissociation branching ratios and adjustment of the overall timescale for warm-up can be used to explain their relative ratios in Sgr B2(N).
    The Astrophysical Journal 09/2015; 728:71-9. · 6.73 Impact Factor
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    Ugo Hincelin, Qiang Chang, Eric Herbst
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    ABSTRACT: Water is usually the main component of ice mantles, which cover the cores of dust grains in cold portions of dense interstellar clouds. When molecular hydrogen is adsorbed onto an icy mantle through physisorption, a common assumption in gas-grain rate equation models is to use an adsorption energy for molecular hydrogen on a pure water substrate. However, at high density and low temperature, when H2 is efficiently adsorbed onto the mantle, its surface abundance can be strongly overestimated if this assumption is still used. Unfortunately, the more detailed microscopic Monte Carlo treatment cannot be used to study the abundance of H2 in ice mantles if a full gas-grain network is utilized. We present a numerical method adapted for rate-equation models that takes into account the possibility that an H2 molecule can, while diffusing on the surface, find itself bound to another hydrogen molecule, with a far weaker bond than the H2-water bond, which can lead to more efficient desorption. We label the ensuing desorption "encounter desorption". The method is implemented first in a simple system consisting only of hydrogen molecules at steady state between gas and dust using the rate-equation approach and comparing the results with the results of a microscopic Monte Carlo calculation. We then discuss the use of the rate-equation approach with encounter desorption embedded in a complete gas-grain chemical network. For both systems, the rate-equation model with encounter desorption reproduces the H2 granular coverage computed by the microscopic Monte Carlo model. The method is especially useful for dense and cold environments, and for time-dependent physical conditions, such as occur in the collapse of dense cores and the formation of protoplanetary disks. It is not significantly CPU time consuming, so can be used for example with complex 3D chemical-hydrodynamical simulations.
    Astronomy and Astrophysics 10/2014; · 5.08 Impact Factor
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    ABSTRACT: We present 0.8-mm band molecular images and spectra obtained with the Atacama Large Millimeter/submillimeter Array (ALMA) toward one of the nearest galaxies with an active galactic nucleus (AGN), NGC 1068. Distributions of CO isotopic species ($^{13}$CO and C$^{18}$O) $\it{J}$ = 3--2, CN $\it{N}$ = 3--2 and CS $\it{J}$ = 7--6 are observed toward the circumnuclear disk (CND) and a part of the starburst ring with an angular resolution of $\sim$1.$^{\prime\prime}$3 $\times$ 1.$^{\prime\prime}$2. The physical properties of these molecules and shock-related molecules such as HNCO, CH$_{3}$CN, SO, and CH$_{3}$OH detected in the 3-mm band were estimated using rotation diagrams under the assumption of local thermodynamic equilibrium. The rotational temperatures of the CO isotopic species and the shock-related molecules in the CND are, respectively, 14--22 K and upper limits of 20--40 K. Although the column densities of the CO isotopic species in the CND are only from one-fifth to one-third of that in the starburst ring, those of the shock-related molecules are enhanced by a factor of 3--10 in the CND. We also discuss the chemistry of each species, and compare the fractional abundances in the CND and starburst ring with those of Galactic sources such as cold cores, hot cores, and shocked molecular clouds in order to study the overall characteristics. We find that the abundances of shock-related molecules are more similar to abundances in hot cores and/or shocked clouds than to cold cores. The CND hosts relatively complex molecules, which are often associated with shocked molecular clouds or hot cores. Because a high X-ray flux can dissociate these molecules, they must also reside in regions shielded from X-rays.
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    ABSTRACT: Understanding water deuterium fractionation is important for constraining the mechanisms of water formation in interstellar clouds. Observations of HDO and H$_2^{18}$O transitions were carried out towards the high-mass star-forming region G34.26+0.15 with the HIFI instrument onboard the Herschel Space Observatory, as well as with ground-based single-dish telescopes. Ten HDO lines and three H$_2^{18}$O lines covering a broad range of upper energy levels (22-204 K) were detected. We used a non-LTE 1D analysis to determine the HDO/H$_2$O ratio as a function of radius in the envelope. Models with different water abundance distributions were considered in order to reproduce the observed line profiles. The HDO/H$_2$O ratio is found to be lower in the hot core ($\sim$3.5 $\times$ 10$^{-4}$ - 7.5 $\times$ 10$^{-4}$) than in the colder envelope ($\sim$1.0 $\times$ 10$^{-3}$ - 2.2 $\times$ 10$^{-3}$). This is the first time that a radial variation of the HDO/H$_2$O ratio has been found to occur in a high-mass source. The chemical evolution of this source was modeled as a function of its radius and the observations are relatively well reproduced. The comparison between the chemical model and the observations leads to an age of $\sim$10$^5$ years after the infrared dark cloud stage.
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    ABSTRACT: Sensitive observations with ALMA allow astronomers to observe the detailed distributions of molecules with relatively weak intensity in nearby galaxies. In particular, we report distributions of several molecular transitions including shock and dust related species ($^{13}$CO $J$ = 1--0, C$^{18}$O $J$ = 1--0, $^{13}$CN $N$ = 1--0, CS $J$ = 2--1, SO $J_N$ = 3$_2$--2$_1$, HNCO $J_{Ka,Kc}$ = 5$_{0,5}$--4$_{0,4}$, HC$_3$N $J$ = 11--10, 12--11, CH$_3$OH $J_K$ = 2$_K$--1$_K$, and CH$_3$CN $J_K$ = 6$_K$--5$_K$) in the nearby Seyfert 2 galaxy NGC 1068 observed with the ALMA early science program. The central $\sim$1 arcmin ($\sim$4.3 kpc) of this galaxy was observed in the 100 GHz region covering $\sim$96--100 GHz and $\sim$108--111 GHz with an angular resolution of $\sim4"\times2"$ (290 pc$\times$140 pc) to study the effects of an active galactic nucleus and its surrounding starburst ring on molecular abundances. Here, we present images and report a classification of molecular distributions into three main categories: (1) Molecules concentrated in the circumnuclear disk (CND) (SO $J_N$ = 3$_2$--2$_1$, HC$_3$N $J$ = 11--10, 12--11, and CH$_3$CN $J_K$ = 6$_K$--5$_K$), (2) Molecules distributed both in the CND and the starburst ring (CS $J$ = 2--1 and CH$_3$OH $J_K$ = 2$_K$--1$_K$), (3) Molecules distributed mainly in the starburst ring ($^{13}$CO $J$ = 1--0 and C$^{18}$O $J$ = 1--0). Since most of the molecules such as HC$_3$N observed in the CND are easily dissociated by UV photons and X-rays, our results indicate that these molecules must be effectively shielded. In the starburst ring, the relative intensity of methanol at each clumpy region is not consistent with those of $^{13}$CO, C$^{18}$O, and CS. This difference is probably caused by the unique formation and destruction mechanisms of CH$_3$OH.
    Publications- Astronomical Society of Japan 07/2014; 66(4):id. 75. · 2.44 Impact Factor
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    ABSTRACT: (Abridged) The birth environment of the Sun will have influenced the conditions in the pre-solar nebula, including the attainable chemical complexity, important for prebiotic chemistry. The formation and distribution of complex organic molecules (COMs) in a disk around a T Tauri star is investigated for two scenarios: (i) an isolated disk, and (ii) a disk irradiated externally by a nearby massive star. The chemistry is calculated along the accretion flow from the outer disk inwards using a comprehensive network. Two simulations are performed, one beginning with complex ices and one with simple ices only. For the isolated disk, COMs are transported without major alteration into the inner disk where they thermally desorb into the gas reaching an abundance representative of the initial assumed ice abundance. For simple ices, COMs efficiently form on grain surfaces under the conditions in the outer disk. Gas-phase COMs are released into the molecular layer via photodesorption. For the irradiated disk, complex ices are also transported inwards; however, they undergo thermal processing caused by the warmer conditions in the irradiated disk which tends to reduce their abundance along the accretion flow. For simple ices, grain-surface chemistry cannot synthesise COMs in the outer disk because the necessary grain-surface radicals, which tend to be particularly volatile, are not sufficiently abundant on the grain surfaces. Gas-phase COMs are formed in the inner region of the irradiated disk via gas-phase chemistry induced by the desorption of strongly bound molecules such as methanol; hence, the abundances are not representative of the initial molecular abundances injected into the outer disk. These results suggest that the composition of comets formed in isolated disks may differ from those formed in externally irradiated disks with the latter composed of more simple ices.
    Faraday Discussions 06/2014; 168. · 3.82 Impact Factor
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    ABSTRACT: The understanding of interstellar nitrogen chemistry has improved significantly with recent results from the Herschel Space Observatory. To set even better constraints, we report here on deep searches for the NH+ ground state rotational transition J=1.5-0.5 of the ^2Pi_1/2 lower spin ladder, with fine-structure transitions at 1013 and 1019 GHz, and the para-NH2- 1_1,1-0_0,0 rotational transition at 934 GHz towards Sgr B2(M) and G10.6-0.4 using Herschel-HIFI. No clear detections of NH+ are made and the derived upper limits are <2*10^-12 and <7*10^-13 in Sgr B2(M) and G10.6-0.4, respectively. The searches are complicated by the fact that the 1013 GHz transition lies only -2.5 km/s from a CH2NH line, seen in absorption in Sgr B2(M), and that the hyperfine structure components in the 1019 GHz transition are spread over 134 km/s. Searches for the so far undetected NH2- anion turned out to be unfruitful towards G10.6-0.4, while the para-NH2- 1_1,1-0_0,0 transition was tentatively detected towards Sgr B2(M) at a velocity of 19 km/s. Assuming that the absorption occurs at the nominal source velocity of +64 km/s, the rest frequency would be 933.996 GHz, offset by 141 MHz from our estimated value. Using this feature as an upper limit, we found N(p-NH2-)<4*10^11 cm^-2. The upper limits for both species in the diffuse line-of-sight gas are less than 0.1 to 2 % of the values found for NH, NH2, and NH3 towards both sources. Chemical modelling predicts an NH+ abundance a few times lower than our present upper limits in diffuse gas and under typical Sgr B2(M) envelope conditions. The NH2- abundance is predicted to be several orders of magnitudes lower than our observed limits, hence not supporting our tentative detection. Thus, while NH2- may be very difficult to detect in interstellar space, it could, be possible to detect NH+ in regions where the ionisation rates of H2 and N are greatly enhanced.
    Astronomy and Astrophysics 05/2014; 567:130. · 5.08 Impact Factor
  • Qiang Chang, Eric Herbst
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    ABSTRACT: We have designed an improved algorithm that enables us to simulate the chemistry of cold dense interstellar clouds with a full gas-grain reaction network. The chemistry is treated by a unified microscopic-macroscopic Monte Carlo approach that includes photon penetration and bulk diffusion. To determine the significance of these two processes, we simulate the chemistry with three different models. In Model 1, we use an exponential treatment to follow how photons penetrate and photodissociate ice species throughout the grain mantle. Moreover, the products of photodissociation are allowed to diffuse via bulk diffusion and react within the ice mantle. Model 2 is similar to Model 1 but with a slower bulk diffusion rate. A reference Model 0, which only allows photodissociation reactions to occur on the top two layers, is also simulated. Photodesorption is assumed to occur from the top two layers in all three models. We found that the abundances of major stable species in grain mantles do not differ much among these three models, and the results of our simulation for the abundances of these species agree well with observations. Likewise, the abundances of gas-phase species in the three models do not vary. However, the abundances of radicals in grain mantles can differ by up to two orders of magnitude depending upon the degree of photon penetration and the bulk diffusion of photodissociation products. We also found that complex molecules can be formed at temperatures as low as 10 K in all three models.
    The Astrophysical Journal 05/2014; 787(2):135. · 6.73 Impact Factor
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    ABSTRACT: HNC and HCN, typically used as dense gas tracers in molecular clouds, are a pair of isomers that have great potential as a temperature probe because of temperature dependent, isomer-specific formation and destruction pathways. Previous observations of the HNC/HCN abundance ratio show that the ratio decreases with increasing temperature, something that standard astrochemical models cannot reproduce. We have undertaken a detailed parameter study on which environmental characteristics and chemical reactions affect the HNC/HCN ratio and can thus contribute to the observed dependence. Using existing gas and gas-grain models updated with new reactions and reaction barriers, we find that in static models the H + HNC gas-phase reaction regulates the HNC/HCN ratio under all conditions, except for very early times. We quantitatively constrain the combinations of H abundance and H + HNC reaction barrier that can explain the observed HNC/HCN temperature dependence and discuss the implications in light of new quantum chemical calculations. In warm-up models, gas-grain chemistry contributes significantly to the predicted HNC/HCN ratio and understanding the dynamics of star formation is therefore key to model the HNC/HCN system.
    The Astrophysical Journal 05/2014; 787(1):74. · 6.73 Impact Factor
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    ABSTRACT: HNC and HCN, typically used as dense gas tracers in molecular clouds, are a pair of isomers that have great potential as a temperature probe because of temperature dependent, isomer-specific formation and destruction pathways. Previous observations of the HNC/HCN abundance ratio show that the ratio decreases with increasing temperature, something that standard astrochemical models cannot reproduce. We have undertaken a detailed parameter study on which environmental characteristics and chemical reactions affect the HNC/HCN ratio and can thus contribute to the observed dependence. Using existing gas and gas-grain models updated with new reactions and reaction barriers, we find that in static models the H + HNC gas-phase reaction regulates the HNC/HCN ratio under all conditions, except for very early times. We quantitively constrain the combinations of H abundance and H + HNC reaction barrier that can explain the observed HNC/HCN temperature dependence and discuss the implications in light of new quantum chemical calculations. In warm-up models, gas-grain chemistry contributes significantly to the predicted HNC/HCN ratio and understanding the dynamics of star formation is therefore key to model the HNC/HCN system.
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    ABSTRACT: We used the continuous-time random-walk Monte Carlo technique to study anew the formation of H2 on the surfaces of interstellar dust grains in diffuse interstellar clouds. For our study, we considered three different grain materials, olivine (a polycrystalline silicate), amorphous silicate, and amorphous carbon, as well as a grain temperature that depends on granular size. For some runs, we included temperature fluctuations. Four different granular surfaces were used, one "flat" with one type of binding site due to physisorption, one "rough" with five different types of physisorption binding sites due to lateral forces, and two with sites for chemisorption, one in which chemisorption sites are entered through precursor physisorption sites, and one in which chemisorption is direct but occurs with a barrier for the adsorption of the first hydrogen atom. We found that on flat and rough olivine surfaces, molecular hydrogen is formed at low efficiencies, with smaller grains contributing very little despite their large numbers due to high temperatures. For flat amorphous carbon and amorphous silicate surfaces, the efficiency increases, reaching unity for the largest grains. For models with barrierless chemisorption, the efficiency of formation of H2 is near unity at all grain sizes considered, while for direct chemisorption via a barrier, we found efficiencies of 0.13-0.6 depending upon the barrier, but independent of grain size. Treating the flat olivine and amorphous silicate surfaces with temperature fluctuations increases the efficiency of H2 formation.
    The Astrophysical Journal 04/2014; 784:139. · 6.73 Impact Factor
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    ABSTRACT: [Abridged] Ethylene oxide and its isomer acetaldehyde are important complex organic molecules because of their potential role in the formation of amino acids. Despite the fact that acetaldehyde is ubiquitous in the interstellar medium, ethylene oxide has not yet been detected in cold sources. We aim to understand the chemistry of the formation and loss of ethylene oxide in hot and cold interstellar objects (i) by including in a revised gas-grain network some recent experimental results on grain surfaces and (ii) by comparison with the chemical behaviour of its isomer, acetaldehyde. We test the code for the case of a hot core. The model allows us to predict the gaseous and solid ethylene oxide abundances during a cooling-down phase prior to star formation and during the subsequent warm-up phase. We can therefore predict at what temperatures ethylene oxide forms on grain surfaces and at what temperature it starts to desorb into the gas phase. The model reproduces the observed gaseous abundances of ethylene oxide and acetaldehyde towards high-mass star-forming regions. In addition, our results show that ethylene oxide may be present in outer and cooler regions of hot cores where its isomer has already been detected. Despite their different chemical structures, the chemistry of ethylene oxide is coupled to that of acetaldehyde, suggesting that acetaldehyde may be used as a tracer for ethylene oxide towards cold cores.
    Astronomy and Astrophysics 03/2014; 564. · 5.08 Impact Factor
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    ABSTRACT: (Abridged) Protoplanetary disks are vital objects in star and planet formation, possessing all the material which may form a planetary system orbiting the new star. We investigate the synthesis of complex organic molecules (COMs) in disks to constrain the achievable chemical complexity and predict species and transitions which may be observable with ALMA. We have coupled a 2D model of a protoplanetary disk around a T Tauri star with a gas-grain chemical network including COMs. We compare compare synthesised line intensities and calculated column densities with observations and determine those COMs which may be observable in future. COMs are efficiently formed in the disk midplane via grain-surface chemical reactions, reaching peak grain-surface fractional abundances 1e-6 - 1e-4 that of the H nuclei number density. COMs formed on grain surfaces are returned to the gas phase via non-thermal desorption; however, gas-phase species reach lower fractional abundances than their grain-surface equivalents, 1e-12 - 1e-7. Including the irradiation of grain mantle material helps build further complexity in the ice through the replenishment of grain-surface radicals which take part in further grain-surface reactions. There is reasonable agreement with several line transitions of H2CO observed towards several T Tauri star-disk systems. The synthesised line intensities for CH3OH are consistent with upper limits determined towards all sources. Our models suggest CH3OH should be readily observable in nearby protoplanetary disks with ALMA; however, detection of more complex species may prove challenging. Our grain-surface abundances are consistent with those derived from cometary comae observations providing additional evidence for the hypothesis that comets (and other planetesimals) formed via the coagulation of icy grains in the Sun's natal disk.
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    ABSTRACT: Water is observed throughout the universe, from diffuse interstellar clouds to protoplanetary disks around young stars, and from comets in our own solar system and exoplanetary atmospheres to galaxies at high redshifts. This review summarizes the spectroscopy and excitation of water in interstellar space as well as the basic chemical processes that form and destroy water under interstellar conditions. Three major routes to water formation are identified: low temperature ion-molecule chemistry, high-temperature neutral-neutral chemistry and gas-ice chemistry. The rate coefficients of several important processes entering the networks are discussed in detail; several of them have been determined only in the last decade through laboratory experiments and theoretical calculations. Astronomical examples of each of the different chemical routes are presented using data from powerful new telescopes, in particular the Herschel Space Observatory. Basic chemical physics studies remain critically important to analyze astronomical data.
    Chemical Reviews 11/2013; · 41.30 Impact Factor
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    ABSTRACT: It is currently assumed that infrared dark clouds (IRDCs) represent the earliest evolutionary stages of high-mass stars ($>$ 8 M$_{\odot}$). Submillimeter and millimeter-wave studies performed over the past 15 years show that IRDCs possess a broad variety of properties, and hence a wide range of problems and questions that can be tackled. In this paper, we report an investigation of the molecular composition and chemical processes in two groups of IRDCs. Using the Mopra, APEX, and IRAM radio telescopes over the last four years, we have collected molecular line data for CO, H$_2$CO, HNCO, CH$_3$CCH, CH$_3$OH, CH$_3$CHO, CH$_3$OCHO, and CH$_3$OCH$_3$. For all of these species we estimated molecular abundances. We then undertook chemical modeling studies, concentrating on the source IRDC028.34+0.06, and compared observed and modeled abundances. This comparison showed that to reproduce observed abundances of complex organic molecules (COMs), a 0-D gas-grain model with constant physical conditions is not sufficient. We achieved greater success with the use of a warm-up model, in which warm-up from 10 K to 30 K occurs following a cold phase.
    The Astrophysical Journal 10/2013; 780(1). · 6.73 Impact Factor
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    ABSTRACT: Files contain the observations of O2, C18O 1 C18O 5-4, and NO toward NGC 1333 IRAS 4A low mass protostar. C18O 1-0 and 3-2 observations conducted in mapping mode, therefore they were convolved to 44-arcsec beam in order to compare with the Herschel-HIFI observations of molecular oxygen. (2 data files).
    VizieR Online Data Catalog. 10/2013;
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    ABSTRACT: We discuss models that astrochemists have developed to study the chemical composition of the interstellar medium. These models aim at computing the evolution of the chemical composition of a mixture of gas and dust under as- trophysical conditions. These conditions, as well as the geometry and the physical dynamics, have to be adapted to the objects being studied because different classes of objects have very different characteristics (temperatures, densities, UV radia- tion fields, geometry, history etc); e.g., proto-planetary disks do not have the same characteristics as protostellar envelopes. Chemical models are being improved continually thanks to comparisons with observations but also thanks to laboratory and theoretical work in which the individual processes are studied.
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    ABSTRACT: According to traditional gas-phase chemical models, O2 should be abundant in molecular clouds, but until recently, attempts to detect interstellar O2 line emission with ground- and space-based observatories have failed. Following the multi-line detections of O2 with low abundances in the Orion and rho Oph A molecular clouds with Herschel, it is important to investigate other environments, and we here quantify the O2 abundance near a solar-mass protostar. Observations of O2, at 487 GHz toward a deeply embedded low-mass Class 0 protostar, NGC 1333-IRAS 4A, are presented, using the HIFI instrument on the Herschel Space Observatory. Complementary data of the chemically related NO and CO molecules are obtained as well. The high spectral resolution data are analysed using radiative transfer models to infer column densities and abundances, and are tested directly against full gas-grain chemical models. The deep HIFI spectrum fails to show O2 at the velocity of the dense protostellar envelope, implying one of the lowest abundance upper limits of O2/H2 at <6x10^-9 (3 sigma). However, a tentative (4.5 sigma) detection of O2 is seen at the velocity of the surrounding NGC 1333 molecular cloud, shifted by 1 km/s relative to the protostar. For the protostellar envelope, pure gas-phase models and gas-grain chemical models require a long pre-collapse phase (~0.7-1x10^6 years), during which atomic and molecular oxygen are frozen out onto dust grains and fully converted to H2O, to avoid overproduction of O2 in the dense envelope. The same model also reproduces the limits on the chemically related NO molecule. The tentative detection of O2 in the surrounding cloud is consistent with a low-density PDR model with small changes in reaction rates. The low O2 abundance in the collapsing envelope around a low-mass protostar suggests that the gas and ice entering protoplanetary disks is very poor in O2.
    Astronomy and Astrophysics 07/2013; 558. · 5.08 Impact Factor
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    A. I. Vasyunin, Eric Herbst
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    ABSTRACT: The recent discovery of terrestrial-type organic species such as methyl formate and dimethyl ether in the cold interstellar gas has proved that the formation of organic matter in the Galaxy begins at a much earlier stage of star formation than was thought before. This discovery represents a challenge for astrochemical modelers. The abundances of these molecules cannot be explained by the previously developed "warm-up" scenario, in which organic molecules are formed via diffusive chemistry on surfaces of interstellar grains starting at 30 K, and then released to the gas at higher temperatures during later stages of star formation. In this article, we investigate an alternative scenario in which complex organic species are formed via a sequence of gas-phase reactions between precursor species formed on grain surfaces and then ejected into the gas via efficient reactive desorption, a process in which non-thermal desorption occurs as a result of conversion of the exothermicity of chemical reactions into the ejection of products from the surface. The proposed scenario leads to reasonable if somewhat mixed results at temperatures as low as 10 K and may be considered as a step towards the explanation of abundances of terrestrial-like organic species observed during the earliest stages of star formation.
    The Astrophysical Journal 03/2013; 769(1). · 6.73 Impact Factor
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    ABSTRACT: The pure rotation spectrum of deuterated cyanamide was recorded at frequencies from 118 to 649 GHz, which was complemented by measurement of its high-resolution rotation-vibration spectrum at 8-350 cm<sup>{-1}</sup>. For D<sub>2</sub>NCN the analysis revealed considerable perturbations between the lowest K<sub>a</sup> rotational energy levels in the 0<sup>+</sup> and 0<sup>-</sup> substates of the lowest inversion doublet. The final data set for D<sub>2</sub>NCN exceeded 3000 measured transitions and was successfully fitted with a Hamiltonian accounting for the 0<sup>+</sup>↔ 0<sup>-</sup> coupling. A smaller data set, consisting only of pure rotation and rotation-vibration lines observed with microwave techniques was obtained for HDNCN, and additional transitions of this type were also measured for H<sub>2</sub>NCN. The spectroscopic data for all three isotopic species were fitted with a unified, robust Hamiltonian allowing confident prediction of spectra well into the THz frequency region, which is of interest to contemporary radioastronomy. The isotopic dependence of the determined inversion splitting, ΔE=16.4964789(8), 32.089173(3), and 49.567770(6) cm<sup>{-1}</sup>, for D<sub>2</sub>NCN, HDNCN, and H<sub>2</sub>NCN, respectively, is found to be in good agreement with estimates from a simple reduced quartic-quadratic double minimum potential. Δ
    The Journal of Physical Chemistry A 03/2013; · 2.77 Impact Factor

Publication Stats

6k Citations
1,749.72 Total Impact Points


  • 2014
    • Chinese Academy of Sciences
      • Xinjiang Astronomical Observatory
      Peping, Beijing, China
  • 2011–2014
    • University of Virginia
      • Department of Chemistry
      Charlottesville, Virginia, United States
    • Max Planck Institute for Astronomy
      Heidelburg, Baden-Württemberg, Germany
  • 1992–2014
    • The Ohio State University
      • • Department of Physics
      • • Department of Astronomy
      Columbus, Ohio, United States
  • 2008
    • Université Bordeaux 1
      Talence, Aquitaine, France
  • 2007
    • Leiden University
      • Leiden Observartory
      Leyden, South Holland, Netherlands
  • 1982–2006
    • Duke University
      • Department of Physics
      Durham, NC, United States
  • 1989–2003
    • University of Cologne
      • I. Institute of Physics
      Köln, North Rhine-Westphalia, Germany
    • York University
      Toronto, Ontario, Canada
  • 1985–1994
    • Palo Alto Institute for Research and Education
      Palo Alto, California, United States
  • 1993
    • University of Bologna
      Bolonia, Emilia-Romagna, Italy
  • 1991
    • Case Western Reserve University
      Cleveland, Ohio, United States
  • 1986–1990
    • Rensselaer Polytechnic Institute
      Troy, New York, United States
    • University of California, Santa Barbara
      • Department of Chemistry and Biochemistry
      Santa Barbara, CA, United States
  • 1987
    • The University of Manchester
      Manchester, England, United Kingdom