Ab initio rate constants from hyperspherical quantum scattering: application to H + CH4 --> H2 + CH3.

A general and practical procedure is described for calculating rate constants for chemical reactions using a minimal number of ab initio calculations and quantum-dynamical computations. The method exploits a smooth interpolating functional developed in the hyperspherical representation. This functio...

Olles dieđut

Bibliográfalaš dieđut
Váldodahkkit: Kerkeni, B, Clary, D
Materiálatiipa: Journal article
Giella:English
Almmustuhtton: 2004