SIMPLE ASPECTS OF RAMAN-SCATTERING
SIMPLE ASPECTS OF RAMAN-SCATTERING
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DOI：
10.1021/j100207a018
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发表时间：
1982-01-01
影响因子：
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通讯作者：
TANNOR, D
中科院分区：
文献类型：
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作者：
HELLER, EJ;SUNDBERG, RL;TANNOR, D
我们利用一个随时间变化的拉曼散射公式，推导出只依赖于潜在的表面特征在弗兰克-康登（FC）区域的基本和泛音强度的简单表达式。此外，我们研究了最近推出的冻结高斯近似（FGA）作为获得共振拉曼光谱的半经典技术。给出了几个数值算例，并将强度公式和FGA方法与在大基组展开下得到的精确结果进行了比较。
We exploit a time-dependent formulation of Raman scattering to derive simple expressions for fundamental and overtone intensities which depend only on potential surface featuresin the Franck-Condon (FC) region. Also, we examine the recently introduced frozen Gaussian approximation (FGA) as a semiclassical technique for obtaining resonance Raman spectra. Several numerical examples are presented, comparing the intensity formulas and FGA method with exact results obtained in a large basis set expansion.