A correlation between vibronic coupling, adiabatic potential, and Raman scattering: A theoretical background of a proposed rule
A correlation between vibronic coupling, adiabatic potential, and Raman scattering: A theoretical background of a proposed rule
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电子振动耦合、绝热势和拉曼散射之间的相关性：拟议规则的理论背景
DOI：
10.1002/jrs.1250050109
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发表时间：
1976
影响因子：
2.5
通讯作者：
A. Hirakawa
中科院分区：
文献类型：
--
作者：
M. Tsuboi;A. Hirakawa
利用一个简单的模型系统，讨论了两个激发态之间的电子振动耦合，|埃兰德|s θ，通过沿法向坐标Q沿着非完全对称振动。结果表明，这种电子振动耦合一方面导致与沿沿着Q方向的振动有关的拉曼散射，另一方面导致低电子激发态的平坦势函数或双极小势函数|e>沿着Q。耦合越强，散射越强;同时，势函数的平坦化越严重（或两个极小值之间的分离越大）。作为例子，吡嗪在917 cm−1处的b1 g振动已经用该模型拟合。
Using a simple model system, a discussion is given of vibronic coupling between two excited electronic states, |e〉 and |s〉, through a non-totally symmetric vibration along a normal coordinate Q. It is shown that such a vibronic coupling causes, on the one hand, Raman scattering associated with the vibration along Q, and on the other hand a flattened potential function or a double-minimum potential function of the lower electronic excited state |e> along Q. The stronger the coupling, the stronger the scattering; and, at the same time, the more severe the flattening (or the greater the separation between the two minima) in the potential function. As an example, the b1g vibration at 917 cm−1 of pyrazine has been fitted with the model.