Time-dependent quantum dynamics of reactive scattering and the calculation of product quantum state distributions — A study of the collinear F+H2(v=0) → HF(v′)+H reaction - Theoretical Chemistry Accounts

Clicks: 175
ID: 267462
1970
A new method for the calculation of partial cross sections in the time-dependent quantum theory of molecular reactive scattering processes is discussed. Preliminary calculations are presented which clearly illustrate the power of the method. They show how all the partial cross sections associated with a single initial quantum state may be computed over a very wide energy range from a single propagation of a prepared wavepacket. The resonance behaviour is obtained without difficulty and the energies of the reactive scattering resonances are exactly reproduced.
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Authors C. Clay Marston;Gabriel G. Balint-Kurti;Richard N. Dixon;C. Clay Marston;Gabriel G. Balint-Kurti;Richard N. Dixon;
Journal Theoretica chimica acta
Year 1970
DOI doi:10.1007/BF01113699
URL
https://doi.org/10.1007/bf01113699
Keywords
Organic Chemistry inorganic chemistry physical chemistry theoretical and computational chemistry atomic/molecular structure and spectra

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