Reactive molecular collision calculations

阅读量:

64

作者:

JNL Connor

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摘要:

Recent progress in reactive molecular collision calculations is reviewed. The following topics are discussed: classification of theories of reactive scattering, the accuracy of ab initio potential energy surface calculations, global and local methods for fitting ab initio potential energy surfaces in a form useful for scattering calculations, and recent developments in exact and approximate quantum, semiclassical and classical theories of chemical reactions. The reactions F + H2 → FH + H and X + F2 → XF + F (X = Mu, H, D, T) are discussed as examples of recent theoretical studies of exoergic chemical reactions.

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DOI:

10.1016/0010-4655(79)90075-4

被引量:

171

年份:

1979

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