Force field variations along the torsional coordinates of CH3OH and CH3CHO

被引：4

作者：

Albu, TV

Truhlar, DG

机构：

[1] Tennessee Technol Univ, Dept Chem, Cookeville, TN 38505 USA

[2] Univ Minnesota, Dept Chem, Minneapolis, MN 55455 USA

[3] Univ Minnesota, Inst Supercomp, Minneapolis, MN 55455 USA

来源：

JOURNAL OF MOLECULAR SPECTROSCOPY | 2003年 / 219卷 / 01期

关键词：

acetaldehyde; frequency analysis with a projected Hessian; GAUSSRATE; methanol; reaction coordinate; torsions; vibrations;

D O I：

10.1016/S0022-2852(03)00034-1

中图分类号：

O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];

学科分类号：

070203 ; 070304 ; 081704 ; 1406 ;

摘要：

We examine the question of reduced Hamiltonians for the torsion-rotation problem and in particular the question of the continuity of frequencies obtained by projecting out a large-amplitude torsional coordinate. We find that suitable results for torsion-rotation analysis can be obtained using either a rectilinear or a curvilinear formalism. (C) 2003 Elsevier Science (USA). All rights reserved.

引用

页码：129 / 131

页数：3

共 14 条

[1] Reaction-path dynamics with harmonic vibration frequencies in curvilinear internal coordinates: H+trans-N2H2->N2H+H-2 [J].