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首页> 外文期刊>The Journal of Chemical Physics >Quantum mechanical study of the CH(v=2) overtone in 30-mode benzene
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Quantum mechanical study of the CH(v=2) overtone in 30-mode benzene

机译：30型苯中CH（v = 2）泛音的量子力学研究

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摘要

The results of large-scale quantum mechanical calculations of the CH(v = 2) 1st overtone spectrum for 30-mode benzene are reported. This overtone was chosen for investigation because of its high degree of fragmentation and resulting complexity compared to spectra for the fundamental and higher overtones. These calculations use the best available ab initio force field supplemented by higher-order terms for the CH stretch-wag interaction. The dynamical calculations were conducted in large active spaces with 12 000 or 16 000 vibrational basis functions. The recursive residue generation method was used to compute residues (intensities) and eigenvalues. From these quantities, the lineshape function, survival probabilities, and vibrograms were computed. Wherever possible, these results were compared to experimental overtone spectra and to other computational results. (C) 1998 American Institute of Physics. [S0021-9606(98)01448-2]. [References: 54]
机译：报道了对30型苯CH（v = 2）第一泛音谱的大规模量子力学计算结果。之所以选择此泛音进行研究，是因为与基本和更高泛音的频谱相比，其高度的碎片化程度和所导致的复杂性。这些计算使用最佳可用的从头算力场，并以高阶项补充CH拉伸-摆动相互作用。在具有12000或16000个振动基函数的大型活动空间中进行了动力学计算。递归残差生成方法用于计算残差（强度）和特征值。根据这些量，计算出线形函数，生存概率和振动图。尽可能将这些结果与实验泛音谱以及其他计算结果进行比较。 （C）1998美国物理研究所。 [S0021-9606（98）01448-2]。 [参考：54]

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