AN EFFICIENT MICROCANONICAL SAMPLING PROCEDURE FOR MOLECULAR-SYSTEMS

被引：131

作者：

SCHRANZ, HW ^{[1
]}

NORDHOLM, S ^{[1
]}

NYMAN, G ^{[1
]}

机构：

[1] GOTHENBURG UNIV,DEPT PHYS CHEM,S-41296 GOTHENBURG,SWEDEN

来源：

JOURNAL OF CHEMICAL PHYSICS | 1991年 / 94卷 / 02期

关键词：

D O I：

10.1063/1.460008

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 general and efficient microcanonical sampling (EMS) procedure based on that of Severin et al. [Chem. Phys. Lett. 57, 117 (1978)] is outlined. The relevant statistical weights are derived. The EMS method can be used for the generation of initial microcanonical states for trajectories or directly in the efficient calculation of microcanonical statistical averages and rate constants. The validity and usefulness of the EMS method is demonstrated in applications to 1D linear chains and 3D molecules such as H2O, SiH2, and Si2H6.

引用

页码：1487 / 1498

页数：12

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