Quantum dressed classical mechanics: application to the photo-absorption of pyrazine

被引：19

作者：

Coletti, C ^{[1
]}

Billing, GD

机构：

[1] Univ Copenhagen, HC Orsted Inst, Dept Chem, DK-2100 Copenhagen O, Denmark

[2] Univ G DAnnunzio, Dept Sci Farm, I-66100 Chieti, Italy

来源：

CHEMICAL PHYSICS LETTERS | 2003年 / 368卷 / 3-4期

关键词：

D O I：

10.1016/S0009-2614(02)01861-4

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：

A newly formulated theory for treating time-dependent molecular quantum dynamics has been used to calculate the photo-absorption spectrum of pyrazine. Comparison with quantum mechanical results shows an excellent agreement during the whole propagation, proving that the present approach, when used in a discrete variable representation scheme, converges to exact quantum results if enough grid points are used. The addition of an increasing number of bath modes to the basic four mode model is also investigated and the performance of the method discussed. (C) 2002 Elsevier Science B.V. All rights reserved.

引用

页码：289 / 298

页数：10

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