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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Calculation of the Raman Spectrum of Photodissociating H_2S around 195 nm
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Calculation of the Raman Spectrum of Photodissociating H_2S around 195 nm

机译：195 nm附近光解H_2S拉曼光谱的计算

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摘要

Calculated Raman spectra of photodissociating H_2S in its first absorption band are presented, obtained by time dependent wave packet propagation on two coupled diabatic excited-state surfaces, a bound one (of B_1 symmetry in C_(2v)) and a repulsive one (A_2 symmetry). Both of these states are of A" symmetry in the C_s group and have a conical intersection in the Franck-Condon region. Predicted Raman spectra are presented for four excitation wavelengths in the range of 185-205 nm, and various features of the spectra are explored and compared with experimental data. The different behavior of [n00] lines (those involving vibrational excitation in one H-S bond only, in the local mode picture) to that of other [n10] and [nm1] lines (involving one stretching quantum in one H-S bond and one bending quantum, respectively) is explained using the cross-correlation functions of the propagating wave packet with ground-state wave functions.
机译：给出了光解离的H_2S在其第一个吸收带中的计算拉曼光谱，它是通过时变波包在两个耦合的非绝热激发态表面，一个受约束的一个（C_（2v）中的B_1对称性）和一个排斥的（A_2对称性）表面上传播而获得的。 ）。这两个状态在C_s组中均为A“对称，并且在Franck-Condon区具有圆锥形相交。给出了在185-205 nm范围内的四个激发波长的预测拉曼光谱，并且光谱的各种特征是探索并与实验数据进行比较[n00]线（仅在局部模式图片中仅涉及一个HS键中的振动激发）与其他[n10]和[nm1]线（涉及一个拉伸量子）的行为不同分别使用传播波包与基波函数的互相关函数来解释一个HS键和一个弯曲量子。

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