MOLECULAR MECHANICS PARAMETERS FOR ELECTRONICALLY EXCITED-STATES - THE (N, PI-STAR) SINGLET-STATE OF FORMALDEHYDE

被引：12

作者：

BLAIR, JT

LEVY, RM

KROGHJESPERSEN, K

机构：

[1] Department of Chemistry, Rutgers, The State University of New Jersey, New Brunswick

来源：

CHEMICAL PHYSICS LETTERS | 1990年 / 166卷 / 04期

基金：

美国国家卫生研究院;

关键词：

D O I：

10.1016/0009-2614(90)85056-I

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：

We have developed parameters for molecular mechanics and dynamics simulations of the excited (n, π*) singlet state in formaldehyde based on data from ab initio molecular orbital calculations. Structural parameters are derived from geometry optimizations, whereas the classical force constants are determined from fits to computed (scaled) vibrational frequencies. The partial atomic charges are obtained from a natural atomic orbital population analysis of the excited state wavefunction. The theoretical parameters are compared to those derived from experimental spectroscopic data. Some initial results with the excited state parameters on the structural relaxation of formaldehyde during a molecular dynamics simulation following optical excitation in the presence of a large number of water molecules are presented. © 1990.

引用

页码：429 / 436

页数：8

共 35 条

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