Direct quantum dynamics using variational multi-configuration Gaussian wavepackets

被引：45

作者：

Lasorne, Benjamin

Bearpark, Michael J.

Robb, Michael A.

Worth, Graham A. ^{[1
]}

机构：

[1] Univ London Imperial Coll Sci Technol & Med, Dept Chem, London SW7 2AZ, England

[2] Univ Birmingham, Sch Chem, Birmingham B15 2TT, W Midlands, England

来源：

CHEMICAL PHYSICS LETTERS | 2006年 / 432卷 / 4-6期

基金：

英国工程与自然科学研究理事会;

关键词：

D O I：

10.1016/j.cplett.2006.10.099

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：

Direct quantum dynamics using variational multi-configuration Gaussian wavepackets is intended to treat quantum effects in the photochemistry of large molecules. it uses on-the-fly quantum chemical calculation of the potential energy and its derivatives rather than fitted surfaces. Intermediate results are stored in a database to avoid repeated quantum chemical computations. The use of Cartesian coordinates is discussed and a comparison is made between free and constrained approaches with respect to rotation. This method is then applied to the computation of the photodissociation spectrum of nitrosyl chloride (NOCl) - a benchmark to be compared to published full quantum calculations. (c) 2006 Elsevier B.V. All rights reserved.

引用

页码：604 / 609

页数：6