OBTAINING ENERGY PARAMETERS FROM CRYSTAL-STRUCTURE DATA

被引：2

作者：

LIFSON, S ^{[1
]}

LEVITT, M ^{[1
]}

机构：

[1] SALK INST BIOL STUDIES,SAN DIEGO,CA 92112

来源：

COMPUTERS & CHEMISTRY | 1979年 / 3卷 / 2-4期

关键词：

D O I：

10.1016/0097-8485(79)85003-2

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A new method for obtaining optimal interatomic energy functions from crystal structure data is proposed. The sum of squares of differences between observed and calculated interatomic distances is introduced as a residual to minimized as a function of the energy parameters. The relation between the new and previous residuals is discussed and their complementary nature indicated. © 1979.

引用

页码：49 / 50

页数：2

共 6 条

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[6] CALCULATION OF CRYSTAL-STRUCTURES OF HYDROCARBONS BY MOLECULAR PACKING ANALYSIS [J].

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