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• W1991876871 endingPage "1919" @default.
• W1991876871 startingPage "1910" @default.
• W1991876871 abstract "Abstract Thermal motion of CH is investigated by performing an ab initio molecular dynamics method with the second‐order Møller‐Plesset (MP2)/6‐311G** force field. In the trajectories obtained at 400 K, we have observed rapid interconversion behavior of the geometrical parameters of CH with the frequency of 0.6/ps, where the CH pair forming the small angle around 55° is switched to another pair on subpicosecond time scale. The switching patterns are found to be classified into the following two types. Type 1: one CH of the small angled CH pair is switched to one CH of the other CH pair. Type 2: the small angled CH pair is switched to the other CH pair , which has been newly observed in the present ab initio MD calculation. The four CH bonds of CH are characterized by the long and short CH bonds in a time region of the trajectories, and also for the time‐evolution of CH bonds such interconversion behavior is observed. The switching patterns of the geometrical parameters are compared with those in the interconversion scheme between six equivalent C 2v symmetry structures of CH [Paddon‐Row, M. N. et al., J Am Chem Soc 1985, 107, 7696]. We have also investigated the electronic energy fluctuation due to thermal motion of CH . The standard deviation of total electronic energy at 400 K is evaluated to be 1.2 kcal/mol. © 2004 Wiley Periodicals, Inc. J Comput Chem 15: 1910–1919, 2004" @default.
• W1991876871 created "2016-06-24" @default.
• W1991876871 creator A5003333368 @default.
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• W1991876871 date "2004-09-23" @default.
• W1991876871 modified "2023-09-30" @default.
• W1991876871 title "Interconversion behavior of the C?H bond in the CH+4 radical cation:Ab initio molecular dynamics study" @default.
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• W1991876871 doi "https://doi.org/10.1002/jcc.20134" @default.
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