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By Stuart A. Rice

This sequence offers the chemical physics box with a discussion board for serious, authoritative reviews of advances in each zone of the self-discipline. This stand-alone distinct subject matters quantity studies contemporary advances in electron-transfer examine with major, updated chapters through across the world well-known researchers.

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18) specializes to S½1ÀTSŠ ðEÞ ¼ S½eŠ ðEÞ S½2ÀTSŠ ðEÞ ¼ S½oŠ ðEÞ ð19Þ Hence, simply by adding and subtracting the computed S[G](E) and S[N](E), we can identify the contributions from the 1-TS and 2-TS reaction paths in the DCS and ICS, and thus explain the effects of the GP on the H þ H2 reaction. C. Details of the Calculation: The Use of Vector Potentials Before discussing the results of applying Eq. (19), we explain how the GP boundary condition is implemented numerically in the calculations of S[G](E).

This is the most technical part of the chapter, and the material here is not needed to understand the sections that follow. There are three ways of implementing the GP boundary condition. These are (1) to expand the wave function in terms of basis functions that themselves satisfy the GP boundary condition [16]; (2) to use the vector-potential approach of Mead and Truhlar [6,64]; and (3) to convert to an approximately diabatic representation [3, 52, 65, 66], where the effect of the GP is included exactly through the adiabatic–diabatic mixing angle.

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