Reactive molecular collision calculations
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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关键词:
General or Review/ atom-molecule reactions fluorine numerical analysis reviews/ reactive molecular collision calculations reactive scattering ab initio potential energy surface calculations chemical reactions exoergic chemical reactions/ A0130R Reviews and tutorial papers resource letters A0260 Numerical approximation and analysis A8230C Atom and radical reactions (with themselves or with molecules)
DOI:
10.1016/0010-4655(79)90075-4
被引量:
年份:
1979
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