Dynamics of Molecules and Chemical Reactions

Dynamics of Molecules and Chemical Reactions

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Covers both molecular and reaction dynamics. The work presents important theroetical and computational approaches to the study of energy transfer within and between molecules, discussing the application of these approaches to problems of experimental interest. It also describes time-dependent and time-independent methods, variational and perturbative techniques, iterative and direct approaches, and methods based upon the use of physical grids of finite sets of basic function.U2_ uT V2 V2 E2(R) Ei(R) U2 U, V2 U, E2(R) Figure 20 Diagram for nonadiabatic transition, expressed as where the matrices ... except that lx and Ox are now 3X3 matrices having off-diagonal elements only between the channels coupled by curve crossing. ... dR Jxc, otherwise (205) and a€” for n, m = 1 otherwise (206) where the (3, 3) element of Pa#39;c, c2 can be put in Pa#39;c2ic2 with the exponent doubled .

Title:Dynamics of Molecules and Chemical Reactions
Author: Robert Wyatt
Publisher:CRC Press - 1996-06-27

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