Estimation of the anharmonic quantum density of states in large systems

被引：16

作者：

Parneix, P ^{[1
]}

Van-Oanh, NT ^{[1
]}

Bréchignac, P ^{[1
]}

机构：

[1] Univ Paris 11, CNRS, Photophys Mol Lab, F-91405 Orsay, France

来源：

CHEMICAL PHYSICS LETTERS | 2002年 / 357卷 / 1-2期

关键词：

D O I：

10.1016/S0009-2614(02)00447-5

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 present a mixed quantum/classical model which allows an estimation of the quantum density of vibrational states in large anharmonic systems. The construction of the model is based oil the modification of the harmonic quantum density of states by using the evolution of the classical anharmonic mean energy as a function of temperature, computed from a classical canonical Nose simulation. The validity of the assumptions proposed in this model hits been tested for two 1-D and 2-D model systems for which exact quantum calculations are feasible. (C) 2002 Published by Elsevier Science B.V.

引用

页码：78 / 84

页数：7

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