N. Balakrishnan

University of Nevada, Las Vegas, Las Vegas, Nevada, United States

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Publications (151)400.52 Total impact

  • Jisha Hazra, N Balakrishnan
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    ABSTRACT: We report a quantum dynamics study of the Li + HF → LiF + H reaction at low temperatures of interest to cooling and trapping experiments. Contributions from non-zero partial waves are analyzed and results show narrow resonances in the energy dependence of the cross section that survive partial wave summation. The computations are performed using the ABC code and a simple modification of the ABC code that enables separate energy cutoffs for the reactant and product rovibrational energy levels is found to dramatically reduce the basis set size and computational expense. Results obtained using two ab initio electronic potential energy surfaces for the LiHF system show strong sensitivity to the choice of the potential. In particular, small differences in the barrier heights of the two potential surfaces are found to dramatically influence the reaction cross sections at low energies. Comparison with recent measurements of the reaction cross section (Bobbenkamp et al 2011 J. Chem. Phys. 135 204306) shows similar energy dependence in the threshold regime and an overall good agreement with experimental data compared to previous theoretical results. Also, usefulness of a recently introduced method for ultracold reactions that employ the quantum close-coupling method at short-range and the multichannel quantum defect theory at long-range, is demonstrated in accurately evaluating product state-resolved cross sections for D + H2 and H + D2 reactions.
    New Journal of Physics 05/2015; 17(5). DOI:10.1088/1367-2630/17/5/055027 · 3.67 Impact Factor
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    ABSTRACT: Collisional excitation rate coefficients play an important role in the dynamics of energy transfer in the interstellar medium. In particular, accurate rotational excitation rates are needed to interpret microwave and infrared observations of the interstellar gas for nonlocal thermodynamic equilibrium line formation. Theoretical cross sections and rate coefficients for collisional deexcitation of rotationally excited HF in the vibrational ground state are reported. The quantum-mechanical close-coupling approach implemented in the nonreactive scattering code MOLSCAT was applied in the cross section and rate coefficient calculations on an accurate 2D HF-He potential energy surface. Estimates of rate coefficients for H and H$_2$ colliders were obtained from the HF-He collisional data with a reduced-potential scaling approach. The calculation of state-to-state rotational quenching cross sections for HF due to He with initial rotational levels up to $j=20$ were performed for kinetic energies from 10$^{-5}$ to 15000 cm$^{-1}$. State-to-state rate coefficients for temperatures between 0.1 and 3000 K are also presented. The comparison of the present results with previous work for lowly-excited rotational levels reveals significant differences. In estimating HF-H$_2$ rate coefficients, the reduced-potential method is found to be more reliable than the standard reduced-mass approach. The current state-to-state rate coefficient calculations are the most comprehensive to date for HF-He collisions. We attribute the differences between previously reported and our results to differences in the adopted interaction potential energy surfaces. The new He rate coefficients can be used in a variety of applications. The estimated H$_2$ and H collision rates can also augment the smaller datasets previously developed for H$_2$ and electrons.
    Astronomy and Astrophysics 04/2015; 578. DOI:10.1051/0004-6361/201525799 · 4.48 Impact Factor
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    ABSTRACT: Accurate rate coefficients for molecular vibrational transitions due to collisions with H$_2$, critical for interpreting infrared astronomical observations, are lacking for most molecules. Quantum calculations are the primary source of such data, but reliable values that consider all internal degrees of freedom of the collision complex have only been reported for H$_2$-H$_2$ due to the difficulty of the computations. Here we present essentially exact full-dimensional dynamics computations for rovibrational quenching of CO due to H$_2$ impact. Using a high-level six-dimensional potential surface, time-independent scattering calculations, within a full angular-momentum-coupling formulation, were performed for the deexcitation of vibrationally excited CO. Agreement with experimentally-determined results confirms the accuracy of the potential and scattering computations, representing the largest of such calculations performed to date. This investigation advances computational quantum dynamics studies representing initial steps toward obtaining CO-H$_2$ rovibrational quenching data needed for astrophysical modeling.
    Nature Communications 02/2015; 6. DOI:10.1038/ncomms7629 · 10.74 Impact Factor
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    ABSTRACT: A first principles study of the dynamics of $^6$Li($^{2}$S) + $^6$Li$^{174}$Yb($^2\Sigma^+$)$ \to ^6$Li$_2(^1\Sigma^+$) + $^{174}$Yb($^1$S) reaction is presented at cold and ultracold temperatures. The computations involve determination and analytic fitting of a three-dimensional potential energy surface for the Li$_2$Yb system and quantum dynamics calculations of varying complexities, ranging from exact quantum dynamics within the close-coupling scheme, to statistical quantum treatment, and universal models. It is demonstrated that the two simplified methods yield zero-temperature limiting reaction rate coefficients in reasonable agreement with the full close-coupling calculations. The effect of the three-body term in the interaction potential is explored by comparing quantum dynamics results from a pairwise potential that neglects the three-body term to that derived from the full interaction potential. Inclusion of the three-body term in the close-coupling calculations was found to reduce the limiting rate coefficients by a factor of two. The reaction exoergicity populates vibrational levels as high as $v=19$ of the $^6$Li$_2$ molecule in the limit of zero collision energy. Product vibrational distributions from the close-coupling calculations reveal sensitivity to inclusion of three-body forces in the interaction potential. Overall, the results indicate that a simplified model based on the long-range potential is able to yield reliable values of the total reaction rate coefficient in the ultracold limit but a more rigorous approach based on statistical quantum or quantum close-coupling methods is desirable when product rovibrational distribution is required.
    Physical Review A 10/2014; 91(1). DOI:10.1103/PhysRevA.91.012708 · 2.99 Impact Factor
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    ABSTRACT: We present a formalism for cold and ultracold atom-diatom chemical reactions that combines a quantum close-coupling method at short-range with quantum defect theory at long-range. The method yields full state-to-state rovibrationally resolved cross sections as in standard close-coupling (CC) calculations but at a considerably less computational expense. This hybrid approach exploits the simplicity of MQDT while treating the short-range interaction explicitly using quantum CC calculations. The method, demonstrated for D+H$_2\to$ HD+H collisions with rovibrational quantum state resolution of the HD product, is shown to be accurate for a wide range of collision energies and initial conditions. The hybrid CC-MQDT formalism may provide an alternative approach to full CC calculations for cold and ultracold reactions.
    Physical Review A 10/2014; 90(6). DOI:10.1103/PhysRevA.90.062703 · 2.99 Impact Factor
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    ABSTRACT: Multichannel quantum defect theory (MQDT) has been widely applied to resonant and non-resonant scattering in a variety of atomic collision processes. In recent years, the method has been applied to cold collisions with considerable success, and it has proven to be a computationally viable alternative to full-close coupling (CC) calculations when spin, hyperfine and external field effects are included. In this paper, we describe a hybrid approach for molecule-molecule scattering that includes the simplicity of MQDT while treating the short-range interaction explicitly using CC calculations. This hybrid approach, demonstrated for H$_2$-H$_2$ collisions in full-dimensionality, is shown to adequately reproduce cross sections for quasi-resonant rotational and vibrational transitions in the ultracold (1$\mu$K) and $\sim$ 1-10 K regime spanning seven orders of magnitude. It is further shown that an energy-independent short-range $K$-matrix evaluated in the ultracold regime (1$\mu$K) can adequately characterize cross sections in the mK-K regime when no shape resonances are present. The hybrid CC-MQDT formalism provides an alternative approach to full CC calculations at considerably less computational expense for cold and ultracold molecular scattering.
    Physical Review A 08/2014; 90(3). DOI:10.1103/PhysRevA.90.032711 · 2.99 Impact Factor
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    ABSTRACT: Rate coefficients for collisional processes such as rotational and vibrational excitation are essential inputs in many astrophysical models. When rate coefficients are unknown, they are often estimated using known values from other systems. The most common example is to use He-collider rate coefficients to estimate values for other colliders, typically H$_2$, using scaling arguments based on the reduced mass of the collision system. This procedure is often justified by the assumption that the inelastic cross section is independent of the collider. Here we explore the validity of this approach focusing on rotational inelastic transitions for collisions of H, para-H$_2$, $^3$He, and $^4$He with CO in its vibrational ground state. We compare rate coefficients obtained via explicit calculations to those deduced by standard reduced-mass scaling. Not surprisingly, inelastic cross sections and rate coefficients are found to depend sensitively on both the reduced mass and the interaction potential energy surface. We demonstrate that standard reduced-mass scaling is not valid on physical and mathematical grounds, and as a consequence, the common approach of multiplying a rate coefficient for a molecule-He collision system by the constant factor of ~1.4 to estimate the rate coefficient for para-H$_2$ collisions is deemed unreliable. Furthermore, we test an alternative analytic scaling approach based on the strength of the interaction potential and the reduced mass of the collision systems. Any scaling approach, however, may be problematic when low-energy resonances are present; explicit calculations or measurements of rate coefficients are to be preferred.
    The Astrophysical Journal 06/2014; 790(2). DOI:10.1088/0004-637X/790/2/96 · 6.28 Impact Factor
  • G B Pradhan, N Balakrishnan, Brian K Kendrick
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    ABSTRACT: The effect of initial vibrational excitation of the D2 molecule on the quantum dynamics of the O(1D)+D2 reaction is investigated as a function of collision energy. The potential energy surface of Dobbyn and Knowles (1997 Mol. Phys. 91 1107) and a time-independent quantum mechanical method based on hyperspherical coordinates have been adopted for the dynamics calculations. Results for elastic, inelastic, and reactive scattering over collision energies ranging from the ultracold to thermal regimes are reported for total angular momentum quantum number J = 0. Calculations show that the collisional outcome of the O(1D)+D2 reaction is not strongly influenced by the initial vibrational excitation of the D2 molecule similar to its H2 counterpart. A J-shifting approximation is used to calculate the initial state selected reactive rate coefficients over the temperature range T = 1 − 500 K. The reactive rate coefficients for D2(v = 0) are found to be in excellent agreement with available experimental results. The temperature dependence of the kinetic isotope effect is also investigated and its value at room temperature is found to be in good agreement with available theoretical and experimental results.
    Journal of Physics B Atomic Molecular and Optical Physics 06/2014; 47(13):135202. DOI:10.1088/0953-4075/47/13/135202 · 1.92 Impact Factor
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    ABSTRACT: Collision-induced energy transfer involving H2 molecules plays an important role in many areas of physics. Kinetic models often require a complete set of state-to-state rate coefficients for H2+H2 collisions in order to interpret results from spectroscopic observations or to make quantitative predictions. Recent progress in full-dimensional quantum dynamics using the numerically exact close-coupling (CC) formulation has provided good agreement with existing experimental data for low-lying states of H2 and increased the number of state-to-state cross sections that may be reliably determined over a broad range of energies. Nevertheless, there exist many possible initial states (e.g., states with high rotational excitation) that still remain elusive from a computational standpoint even at relatively low collision energies. In these cases, the coupled-states (CS) approximation offers an alternative full-dimensional formulation. We assess the accuracy of the CS approximation for H2+H2 collisions by comparison with benchmark results obtained using the CC formulation. The results are used to provide insight into the orientation effects of the various internal energy transfer mechanisms. A statistical CS approximation is also investigated and cross sections are reported for transitions which would otherwise be impractical to compute.
    The Journal of Chemical Physics 02/2014; 140(6):064308. DOI:10.1063/1.4864357 · 3.12 Impact Factor
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    ABSTRACT: Quantum scattering calculations are reported for state-to-state vibrational relaxation and reactive scattering in O + OH(v = 2 - 3, j = 0) collisions on the electronically adiabatic ground state (2)A'' potential energy surface of the HO2 molecule. The time-independent Schrödinger equation in hyperspherical coordinates is solved to determine energy dependent probabilities and cross sections over collision energies ranging from ultracold to 0.35 eV and for total angular momentum quantum number J = 0. A J-shifting approximation is then used to compute initial state selected reactive rate coefficients in the temperature range T = 1 - 400 K. Results are found to be in reasonable agreement with available quasiclassical trajectory calculations. Results indicate that rate coefficients for O2 formation increase with increasing the OH vibrational level except at low and ultralow temperatures where OH(v = 0) exhibits a slightly different trend. It is found that vibrational relaxation of OH in v = 2 and v = 3 vibrational levels is dominated by a multi-quantum process.
    The Journal of Chemical Physics 11/2013; 139(19):194305. DOI:10.1063/1.4830398 · 3.12 Impact Factor
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    ABSTRACT: New quantum scattering calculations for rotational deexcitation transitions of CO induced by H collisions using two CO-H potential energy surfaces (PESs) from Shepler et al. (2007) are reported. State-to-state rate coefficients are computed for temperatures ranging from 1 to 3000 K for CO($v=0,j$) deexcitation from $j=1-5$ to all lower $j^\prime$ levels, with $j$ being the rotational quantum number. Different resonance structures in the cross sections are attributed to the differences in the anisotropy and the long-range van der Waals well depths of the two PESs. These differences affect rate coefficients at low temperatures and give an indication of the uncertainty of the results. Significant discrepancies are found between the current rate coefficients and previous results computed using earlier potentials, while the current results satisfy expected propensity rules. Astrophysical applications to modeling far infrared and submillimeter observations are briefly discussed.
    The Astrophysical Journal 05/2013; 771(1). DOI:10.1088/0004-637X/771/1/49 · 6.28 Impact Factor
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    ABSTRACT: Quantum scattering calculations of vibration-vibration (VV) and vibration-translation (VT) energy transfer for non-reactive H2-H2 collisions on a full-dimensional potential energy surface are reported for energies ranging from the ultracold to the thermal regime. The efficiency of VV and VT transfer is known to strongly correlate with the energy gap between the initial and final states. In H2(v = 1, j = 0) + H2(v = 0, j = 1) collisions, the inelastic cross section at low energies is dominated by a VV process leading to H2(v = 0, j = 0) + H2(v = 1, j = 1) products. At energies above the opening of the v = 1, j = 2 rotational channel, pure rotational excitation of the para-H2 molecule leading to the formation of H2(v = 1, j = 2) + H2(v = 0, j = 1) dominates the inelastic cross section. For vibrationally excited H2 in the v = 2 vibrational level colliding with H2(v = 0), the efficiency of both VV and VT process is examined. It is found that the VV process leading to the formation of 2H2(v = 1) molecules dominates over the VT process leading to H2(v = 1) + H2(v = 0) products, consistent with available experimental data, but in contrast to earlier semiclassical results. Overall, VV processes are found to be more efficient than VT processes, for both distinguishable and indistinguishable H2-H2 collisions confirming room temperature measurements for v = 1 and v = 2.
    The Journal of Chemical Physics 03/2013; 138(10):104302. DOI:10.1063/1.4793472 · 3.12 Impact Factor
  • G.B.Pradhan, N. Balakrishnan, B.K.Kendrick
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    ABSTRACT: A quantum dynamics study of the O((1)D) + H2(v = 0 - 2, j = 0) system has been carried out using the potential energy surfaces of Dobbyn and Knowles [Mol. Phys. 91, 1107 (1997)]. A time-independent quantum mechanical method based on hyperspherical coordinates is adopted for the dynamics calculations. Energy dependent cross section, probability, and rate coefficients are computed for the elastic, inelastic, and reactive channels over collision energies ranging from the ultracold to thermal regimes and for total angular momentum quantum number J = 0. The effect of initial vibrational excitation of the H2 molecule on vibrational and rotational populations of the OH product is investigated as a function of the collision energy. Comparison of results for vibrational levels v = 0 - 2 of H2 demonstrates that the vibrational excitation of H2 and its non-reactive relaxation pathway play a minor role in the overall collisional outcome of O((1)D) and H2. It is also found that while the state-resolved product vibrational distributions are sensitive to the initial collision energy and H2 vibrational level, the product rotational distribution depicts an inverted population that is largely insensitive to initial conditions. Rate coefficients evaluated using a J-shifting approximation show reasonable agreement with available theoretical and experimental results suggesting that the J-shifting approximation may be used to evaluate the rate coefficients for O((1)D) + H2 reaction.
    The Journal of Chemical Physics 01/2013; 138(16):164310. DOI:10.1063/1.4802476 · 3.12 Impact Factor
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    ABSTRACT: Highly efficient and specific energy transfer mechanisms that involve rotation-rotation, vibration-vibration, and vibration-rotation exchange in diatomic molecules are examined theoretically in ultracold H_{2}, D_{2}, and HD self-collisions as a function of initial vibrational level v. The three quasiresonant mechanisms are found to operate for all vibrational levels and yield complex scattering lengths which vary smoothly with v. Exceptions to this trend occur at select high values of v where the scattering lengths are modulated by orders of magnitude corresponding to the location of an s-wave zero-energy resonance in "vibration space." The quasiresonant mechanisms, which are not very sensitive to the details of the interaction potential, generally control the final distribution of molecular states for any given initial distribution. The zero-energy resonances are more sensitive to the potential and may be used to vibrationally "tune" the interaction strength, similar to methods which vary applied external fields.
    Physical Review Letters 12/2012; 109(23):233201. DOI:10.1103/PhysRevLett.109.233201 · 7.73 Impact Factor
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    ABSTRACT: We report quantum calculations of rovibrational transitions in H2 + H2 collisions on different ab initio potential surfaces (PESs). The PESs employed include the six-dimensional interaction potential of Hinde [1] and a hybrid potential constructed from the Hinde potential and the high accuracy 4-dimensional PES of Patkowski et al. [2]. Results show that vibrational relaxation cross sections are sensitive to details of the potentials at low energies but the sensitivity is significantly suppressed for quasiresonant transitions that involve small energy gaps and that conserve the total rotational angular momentum of the colliding molecules. Additionally, we present results for H2(v=2) + H2(v = 0) collisions and explore competition between vibration-vibration (VV) transfer leading to H2(v=1) +H2(v=1) products and vibration-translation (VT) transfer yielding H2(v=1) + H2(v=0) products. Results show that the VV process dominates over the VT process, in agreement with available experimental data. [1] Robert J. Hinde, J. Chem. Phys. 128, 154308 (2008). [2] K. Patkowski, W. Cencek, P.Jankowski, K. Szalewicz, J. B. Mehl, G. Garberoglio, and A. H. Harvey, J. Chem. Phys. 129, 094304 (2008).
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    ABSTRACT: The quasi-resonant rotation-rotation (QRRR) mechanism is studied theoretically in ultracold H2, D2, and HD self-collisions as a function of initial vibrational level v. In the QRRR mechanism, the collision partners swap internal rotational excitation resulting in large cross sections and scattering lengths. The efficiency of the QRRR mechanism is a consequence of conservation of total system internal rotational angular momentum and near conservation of internal energy. Extending to high vibrational excitation, we find that the QRRR mechanism identified for H2(v=1)+H2(v'=0) by Qu'em'ener et al. [1] persists with scattering lengths, both real and imaginary, varying smoothly with v. However, exceptions occur at select high values of v where the scattering lengths are enhanced by orders of magnitude corresponding to the location of a zero-energy resonance in ``vibration space." Similar trends are seen for D2 and HD self-collisions. If the QRRR mechanism operates in other ultracold dimer-dimer collision systems, then vibrational excitation may be used to ``tune" the interaction strength similar to methods which use external fields or theoretical variation of the reduced mass.[4pt] [1] G. Qu'em'ener et al., Phys. Rev. A 77, 030704(R) (2008).
  • N BALAKRISHNAN
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    ABSTRACT: Quantum calculations are reported for the reaction between vibrationally excited H2 molecules and Cl atoms at energies ranging from the ultracold to thermal regimes. It is found that chemical reaction leading to vibrationally excited HCl molecules dominates over non-reactive vibrational quenching. The product HCl molecule is found to be formed predominantly in the v = 1 vibrational level with appreciable rotational excitation. A spin-orbit uncorrected value of 1.86 × 10 − 12 cm3 molecule − 1 s − 1 is predicted for the rate coefficient in the zero-temperature limit, which is about two orders of magnitude larger than the thermal rate coefficient of the Cl+H2 reaction at 300 K. Graphical Abstract Cross sections for non-reactive vibrational quenching leading to Cl+H2(v=0) and chemical reaction leading to HCl+H channels in Cl+H2(v=1, j=0) collisions as functions of the incident kinetic energy.
    Journal of Chemical Sciences 01/2012; 124(1). DOI:10.1007/s12039-012-0230-8 · 1.22 Impact Factor
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    ABSTRACT: Along with H2, HD has been found to play an important role in the cooling of the primordial gas for the formation of the first stars and galaxies. It has also been observed in a variety of cool molecular astrophysical environments. The rate of cooling by HD molecules requires knowledge of collisional rate coefficients with the primary impactors, H, He, and H2. To improve knowledge of the collisional properties of HD, we present rate coefficients for the He-HD collision system over a range of collision energies from 10–5 to 5 × 103 cm–1. Fully quantum mechanical scattering calculations were performed for initial HD rovibrational states of j = 0 and 1 for v = 0-17 which utilized accurate diatom rovibrational wave functions. Rate coefficients of all Δv = 0, –1, and –2 transitions are reported. Significant discrepancies with previous calculations, which adopted a small basis and harmonic HD wave functions for excited vibrational levels, were found for the highest previously considered vibrational state of v = 3. Applications of the He-HD rate coefficients in various astrophysical environments are briefly discussed.
    The Astrophysical Journal 12/2011; 744(1):62. DOI:10.1088/0004-637X/744/1/62 · 6.28 Impact Factor
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    ABSTRACT: Building on recent advances in ultrafast lasers and methods to slow molecules, an experiment is proposed to produce translationally cold CO2 super-rotors (j∼200) by combining an optical centrifuge with helium-buffer-gas cooling. Quantum mechanical calculations of the complex scattering length for He-CO2 collisions demonstrate that the efficiency of rotational quenching decreases rapidly with increasing rotational excitation j in the ultracold regime. Extrapolating to helium cryogenic temperatures, rotational quenching is predicted to remain inefficient up to ∼1 K, allowing for the possible creation of a beam of translationally cold, rotationally hot molecules.
    Physical Review A 10/2011; 84(5). DOI:10.1103/PhysRevA.84.054701 · 2.99 Impact Factor
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    ABSTRACT: We report a quantum dynamics study of O + OH (v = 1, j = 0) collisions on its ground electronic state, employing two different potential energy surfaces: the DIMKP surface by Kendrick and Pack, and the XXZLG surface by Xu et al. A time-independent quantum mechanical method based on hyperspherical coordinates has been adopted for the dynamics calculations. Energy-dependent probabilities and rate coefficients are computed for the elastic, inelastic, and reactive channels over the collision energy range E(coll) = 10(-10)-0.35 eV, for J = 0 total angular momentum. Initial state-selected reaction rate coefficients are also calculated from the J = 0 reaction probabilities by applying a J-shifting approximation, for temperatures in the range T = 10(-6)-700 K. Our results show that the dynamics of the collisional process and its outcome are strongly influenced by long-range forces, and chemical reactivity is found to be sensitive to the choice of the potential energy surface. For O + OH (v = 1, j = 0) collisions at low temperatures, vibrational relaxation of OH competes with reactive scattering. Since long-range interactions can facilitate vibrational relaxation processes, we find that the DIMKP potential (which explicitly includes van der Waals dispersion terms) favours vibrational relaxation over chemical reaction at low temperatures. On the DIMKP potential in the ultracold regime, the reaction rate coefficient for O + OH (v = 1, j = 0) is found to be a factor of thirteen lower than that for O + OH (v = 0, j = 0). This significantly high reactivity of OH (v = 0, j = 0), compared to that of OH (v = 1, j = 0), is attributed to enhancement caused by the presence of a HO(2) quasibound state (scattering resonance) with energy near the O + OH (v = 0, j = 0) dissociation threshold. In contrast, the XXZLG potential does not contain explicit van der Waals terms, being just an extrapolation by a nearly constant function at large O-OH distances. Therefore, long-range potential couplings are absent in calculations using the XXZLG surface, which does not induce vibrational relaxation as efficiently as the DIMKP potential. The XXZLG potential leads to a slightly higher reactivity (a factor of 1.4 higher) for O + OH (v = 1, j = 0) compared to that for O + OH (v = 0, j = 0) at ultracold temperatures. Overall, both potential surfaces yield comparable values of reaction rate coefficients at low temperatures for the O + OH (v = 1, j = 0) reaction.
    Physical Chemistry Chemical Physics 06/2011; 13(42):19067-76. DOI:10.1039/c1cp21141b · 4.20 Impact Factor

Publication Stats

2k Citations
400.52 Total Impact Points

Institutions

  • 2003–2015
    • University of Nevada, Las Vegas
      • Department of Chemistry
      Las Vegas, Nevada, United States
  • 1997–2009
    • Harvard-Smithsonian Center for Astrophysics
      • Institute for Theoretical Atomic, Molecular and Optical Physics
      Cambridge, MA, United States
  • 1995
    • IT University of Copenhagen
      København, Capital Region, Denmark