REORIENTATIONAL CORRELATION FUNCTIONS, QUATERNIONS AND WIGNER ROTATION MATRICES

被引：28

作者：

Lynden-Bell, R. M. ^{[1
]}

Stone, A. J. ^{[1
]}

机构：

[1] Univ Chem Lab, Cambridge CB2 1EW, England

来源：

MOLECULAR SIMULATION | 1989年 / 3卷 / 5-6期

关键词：

Wigner rotation matrix; quaternions; direction cosines; reorientational correlation functions;

D O I：

10.1080/08927028908031380

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：

The main results of this paper are tabulations of Wigner rotation matrix elements in terms of quaternion parameters and direction cosines. These will be useful for the calculation of orientational probability functions or reorientational correlation functions from simulations of molecular systems using programs based either on quaternions or constraints. We review the relationship between quaternions and the L = 1/2 Wigner rotation matrix, give some useful properties of quaternions and Wigner rotation matrices and show how the Lth Wigner rotation matrix can be constructed from the quaternion parameters without first obtaining the Euler angles.

引用

页码：271 / 281

页数：11

共 16 条

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