Franck–Condon factors in studies of dynamics of chemical reactions. I. General theory, application to collinear atom–diatom reactions
Franck–Condon factors in studies of dynamics of chemical reactions. I. General theory, application to collinear atom–diatom reactions
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化学反应动力学研究中的弗兰克-康登因素 I. 一般理论，在共线原子-硅藻反应中的应用。
DOI：
10.1063/1.434059
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发表时间：
1977
影响因子：
4.4
通讯作者：
J. Ross
中科院分区：
文献类型：
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作者：
G. Schatz;J. Ross
我们推导出并展示了基于广义Franck-Condon因子的化学动力学近似理论的实用性。我们开始显示如何为电子绝热反应的过渡矩阵的一般表达式可以重写在两个表面之间的过渡通过使用准绝热表示。这个确切的过渡矩阵可以减少到一个弗兰克-康登重叠积分以各种方式，和一个可能的序列的近似完成这一减少概述。我们忽略由于虚跃迁到激发电子态的条款，使Born-Oppenheimer近似，忽略涉及核波函数梯度的条款（低动能近似），最后使Franck-Condon近似。重叠，然后评估的特殊情况下，共线放能原子硅藻反应的目的，研究在这些反应中的产物态振动分布。评估是在近似…
We derive and show the utility of an approximate theory of chemical dynamics based on a generalized Franck–Condon factor. We begin by showing how the general expression for the transition matrix for an electronically adiabatic reaction may be rewritten in terms of a transition between two surfaces through the use of a quasiadiabatic representation. This exact transition matrix may be reduced to a Franck–Condon overlap integral in a variety of ways, and one possible sequence of approximations for accomplishing this reduction is outlined. We neglect terms due to virtual transitions to excited electronic states, make a Born–Oppenheimer approximation, neglect terms involving gradients of the nuclear wavefunction (low kinetic energy approximation), and finally make a Franck–Condon approximation. The overlap is then evaluated for the special case of collinear exoergic atom–diatom reactions for the purpose of studying product state vibrational distributions in these reactions. The evaluation is done approximatel...
DOI：
--
发表时间：
2007
期刊：
影响因子：
--
作者：
Yuki Miyamoto;et. al.
通讯作者：
et. al.