W. Wu

Xiamen University, Xiamen, Fujian, China

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Publications (3)4.73 Total impact

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    ABSTRACT: In this paper, we report the design of numerous CnF3− (n = 1–9) models. By means of B3LYP density functional method, we carried out geometry optimization and calculation on the vibrational frequency. After comparison of structure stability, we found that the structures of ground-state (G-S) isomers of odd-n CnF3− (i.e., n = 3, 5, 7 and 9) are with the three fluorine atoms located at one end of the linear Cn chain. The G-S isomers of C2F3−, C4F3−, and C8F3− are with two fluorine atoms bonded to an end carbon of the Cn chain, and one fluorine atom bonded to the adjacent carbon atom. In other words, the two carbon atoms involved in bonding to the fluorine atoms are sp2 hybridized and the Cn chain is not linear. In the case of C6F3−, the G-S isomer is planar cyclic in structure, with each of the three carbon atoms at one side of the hexagonal C6 ring bonded to a fluorine atom. The Cn chain of G-S CnF3− (n = 3–9; C6F3− being the exception) isomers are polyacetylene-like. It is found that the odd-n G-S CnF3− (n = 1–9) are more stable than the adjacent even-n ones. The finding is in accord with the relative intensities of CnF3−observed in mass spectrometric studies. We provide explanations for such trend of even/odd alternation based on concepts of the geometrical structure, bonding character, atomic charges, vertical electron detachment energy, and incremental binding energy.
    International Journal of Mass Spectrometry. 04/2009; 282(s 1–2):56–63.
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    ABSTRACT: In this paper, we report the design of models for interstellar molecules HCnN (n = 1–17) by means of the B3LYP density functional method. We performed geometry optimization and calculation on vibrational frequency. We find that the ground-state (G-S) isomers of HCnN (n = 1–17) are with the N atom located at one end and the H atom at the other end of a Cn chain; they are all linear except for HC2N which is bent. When n is odd, the Cn chain is polyacetylene-like whereas when n is even, the Cn chain displays a structure that is cumulenic-like in the middle of the Cn chain. It is found that the G-S isomers of odd-n HCnN (n = 1–17) are more stable than those of even-n ones. The finding is in accord with the relative intensities of HCnN recorded in laboratory investigations, and in consistent with the results of objects observed in interstellar media. We provide explanations for such a trend of even/odd alternation based on concepts of the highest vibrational frequency, bonding character, electronic configuration, incremental binding energy, nucleus-independent chemical shift, and dissociation channels.
    Chemical Physics 01/2009; · 1.96 Impact Factor
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    ABSTRACT: In this paper, we report the design of numerous models of CsC(n)(-) (n = 1-10). By means of B3LYP density functional method, we carried out geometry optimization and calculation on the vibrational frequency. We found that the CsC(n)(-) (n = 4-10) clusters with Cs lightly embraced by C(n) are ground-state isomers. The structures are composed of C(n)(2-) and Cs(+) with the former being electronically stabilized by the latter. When n is even, the C(n) (n = 4-10) chain is polyacetylene-like. The CsC(n)(-) (n = 1-10) with even n are found to be more stable than those with odd n, and the result is in accord with the relative intensities of CsC(n)(-) (n = 1-10) observed in mass spectrometric studies. In this paper, we provide explanations for such trend of even/odd alternation based on concepts of the highest vibrational frequency, incremental binding energy, electron affinity, and dissociation channels.
    The Journal of Physical Chemistry A 12/2008; 112(48):12456-62. · 2.77 Impact Factor