Long-range effects in optimizing the geometry of stereoregular polymers.: II.: Hydrogen fluoride chains as a working example

被引：22

作者：

Jacquemin, D ^{[1
]}

André, JM ^{[1
]}

Champagne, B ^{[1
]}

机构：

[1] Fac Univ Notre Dame Paix, Lab Chim Theor Appl, B-5000 Namur, Belgium

来源：

JOURNAL OF CHEMICAL PHYSICS | 1999年 / 111卷 / 12期

关键词：

D O I：

10.1063/1.479791

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 use linear hydrogen fluoride chains to evaluate the efficiency of the long-range approach developed in the first paper of this series. A wide panel of tests and comparisons are carried out in order to understand the influence of the parameters on the quality of the forces and the accuracy of the optimized geometry. The long-range corrections are demonstrated to be essential for tight optimizations as well as to fasten the calculation procedure. (C) 1999 American Institute of Physics. [S0021-9606(99)30436-0].

引用

页码：5324 / 5330

页数：7