An Efficient Analytic Approach for Calculation of Multi-Dimensional Franck-Condon Factors and Associated Photoelectron Spectra

被引：8

作者：

Sattasathuchana, Tosaporn ^{[1
]}

Murri, Riccardo ^{[2
]}

Baldridge, Kim K. ^{[1
,3
]}

机构：

[1] Univ Zurich, Dept Chem, Winterthurerstr 190, CH-8057 Zurich, Switzerland

[2] Univ Zurich, Serv & Support Sci IT, Winterthurerstr 190, CH-8057 Zurich, Switzerland

[3] Tianjin Univ, Hlth Sci Platform, 92 Weijin Rd, Tianjin 300072, Peoples R China

来源：

JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2017年 / 13卷 / 05期

基金：

瑞士国家科学基金会;

关键词：

OSCILLATOR WAVE-FUNCTIONS; POLYATOMIC-MOLECULES; HARMONIC-OSCILLATORS; DIATOMIC-MOLECULES; OVERLAP INTEGRALS; BENZENE CATION; VINYL ALCOHOL; SPECTROSCOPY; SIMULATION; FORMULA;

D O I：

10.1021/acs.jctc.7b00142

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The implementation, optimization, and performance of a generalized analytic treatment of multidimensional Franck-Condon Factors (FCF) within the harmonic oscillator approximation and associated photoelectron spectra (PES) for N-dimensional systems, including consideration of Eckart conditions in the displacement minimization and Cartesian coordinate handedness for evaluation of the Duschinsky Effect, is carried out in this work. A new efficient strategy for algorithmic efficiency for high dimensional systems is introduced, and demonstrated for 3-, 15-, and 30 dimensional systems. Determination of the photoelectron spectra for H2O+ ((B) over tilde B-2(2)), vinyl alcohol, and C6H6+ ((X) over tilde E-2(1g)) validates the capabilities with a high degree of accuracy with respect to experiment.

引用

页码：2147 / 2158

页数：12

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