Ab Initio Calculations of Vibronic Spectra and Dynamics for Small Polyatomic Molecules: Role of Duschinsky Effect

A. M. Mebel; M. Hayashi; K. K. Liang; S. H. Lin

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Ab Initio Calculations of Vibronic Spectra and Dynamics for Small Polyatomic Molecules: Role of Duschinsky Effect

机译：小多原子分子的振动光谱和动力学的从头算计算：Duschinsky效应的作用

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The Duschinsky effect has been shown to be significant in spectroscopy and dynamics of molecules that involve the #pi#-#pi#~* transitions. In this paper, we present a derivation of exact expressions for optical absorption and radiationless transitions in polyatomic molecules with displaced-distorted-rotated harmonic potential surfaces. In the formulation, we take into account the temperature effect exactly. The application of this new formulation is demonstrated for ethylene and allene, where the Duschinsky effect in the first singlet excited electronic state is very strong.

机译：已证明Duschinsky效应在涉及#pi＃-＃pi＃〜*跃迁的分子的光谱学和动力学中很重要。在本文中，我们提出了具有位移-扭曲-旋转谐波势能面的多原子分子中光吸收和无辐射跃迁的精确表达式的推导。在配方中，我们精确地考虑了温度效应。这种新配方的应用已证明适用于乙烯和丙二烯，其中在第一个单重态激发电子态中的Duschinsky效应非常强。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |1999年第50期|共17页
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A. M. Mebel; M. Hayashi; K. K. Liang; S. H. Lin;
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正文语种 eng
中图分类物理化学（理论化学）、化学物理学;
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1. Ab Initio Calculations of Vibronic Spectra and Dynamics for Small Polyatomic Molecules: Role of Duschinsky Effect [J] . A. M. Mebel, M. Hayashi, K. K. Liang, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 1999,第50期

机译：小多原子分子的振动光谱和动力学的从头算计算：Duschinsky效应的作用
2. Vibronic spectra, ab initio calculations, and structures of conformationally non-rigid molecules of oxalyl halides in the ground and lowest excited electronic states. Part I: Reanalysis of the 3680 ? and 4100 ? absorption systems of oxalyl chloride [J] . Godunov I.A., Yakovlev N.N., Bokarev S.I., Journal of Molecular Spectroscopy . 2009,第1期

机译：处于基态和最低激发电子态的草酰卤化物的构象非刚性分子的振动光谱，从头算和结构。第一部分：对3680的重新分析？和4100？草酰氯的吸收系统
3. Vibronic spectra, ab initio calculations, and structures of conformationally non-rigid molecules of oxalyl halides in the ground and lowest excited electronic states - Part VI: Oxalyl bromide (COBr)_2 and summary [J] . Godunov I.A., Bokarev S.I., Maslov D.V., Journal of Molecular Spectroscopy . 2011,第2期

机译：处于基态和最低激发电子态的草酰卤的构象非刚性分子的电子光谱，从头算和结构-第六部分：草酰溴（COBr）_2和摘要
4. Raman Spectra, Conformational Stability and Ab Initio Calculation of Some Sulfur Containing Molecules: Methanesulfonic Acid, Chloromethyl Methyl Sulfide [C] . J. R. Durig International conference on Raman spectroscopy;ICORS 2000 . 2000

机译：某些含硫分子的拉曼光谱，构象稳定性和从头算计算：甲磺酸，氯甲基甲基硫醚
5. FEMVib, an ab initio multi-dimensional solver for probing vibrational dynamics in polyatomic molecules and free radicals [D] . Xu, Dong 2008

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6. A robust and effective time-independent route to the calculation of Resonance Raman spectra of large molecules in condensed phases with the inclusion of Duschinsky Herzberg-Teller anharmonic and environmental effects [O] . Franco Egidi, Julien Bloino, Chiara Cappelli, -1

机译：一种健壮且有效的时间独立路线可用于计算凝聚相中大分子的共振拉曼光谱其中包括DuschinskyHerzberg-Teller非谐和环境效应
7. Ab initio calculations on SnCl₂and Franck-Condon factor simulations of its ã-X˜ and B˜-X˜ absorption and single-vibronic-level emission spectra [O] . Lee, EPF, Dyke, JM, Mok, DKW, 2007

机译：SnCl 2和Franck-Condon因子模拟从其in-X和B--X〜吸收和单电子能级发射光谱的从头算计算
8. THE SEPARATED-PAIR INDEPENDENT PARTICLE MODEL AND THEnGENERALIZED BRILLOUIN THEOREM:ab initio CALCULATIONS ON THE DISSOCIATION OF POLYATOMIC MOLECULES [R] . Kenneth Randall Sundberg 1976

机译：分离对独立粒子模型和非广义BRILLOUIN定理：从多元分子的解离开始的从头计算

Ab Initio Calculations of Vibronic Spectra and Dynamics for Small Polyatomic Molecules: Role of Duschinsky Effect

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