An improved treatment of spectator mode vibrations in reduced dimensional quantum dynamics: application to the hydrogen abstraction reactions mu + CH4, H + CH4, D + CH4, and CH3 + CH4.
A method for projecting chemical reaction surface coordinates from a Hessian in curvilinear internal coordinates has recently been developed. Here we introduce a modification to this approach which allows for analytical evaluation of the necessary coordinate derivatives, thus reducing the number of...
Հիմնական հեղինակներ: | Banks, S, Tautermann, C, Remmert, S, Clary, D |
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Ձևաչափ: | Journal article |
Լեզու: | English |
Հրապարակվել է: |
2009
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Նմանատիպ նյութեր
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Reduced dimensionality quantum dynamics of the polyatomic reaction CH3 + CH4 -> CH4 + CH3 on an ab initio surface
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The effect of the symmetric and asymmetric stretching vibrations of CH4 on the O(P-3)+CH4 -> OH+CH3 reaction
: Palma, J, և այլն
Հրապարակվել է: (2000)