Monte Carlo global optimization in the refinement of molecular structure parameters from gas-phase electron diffraction data

被引：13

作者：

Borisenko, KB

Hargittai, I

机构：

[1] TECH UNIV BUDAPEST, INST GEN & ANALYT CHEM, H-1521 BUDAPEST, HUNGARY

[2] EOTVOS LORAND UNIV, HUNGARIAN ACAD SCI, STRUCT CHEM RES GRP, H-1521 BUDAPEST, HUNGARY

来源：

JOURNAL OF MOLECULAR STRUCTURE | 1996年 / 376卷

基金：

匈牙利科学研究基金会;

关键词：

D O I：

10.1016/0022-2860(95)09070-3

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：

An automated approach to the least-squares optimization, a so-called multi-start Monte Carlo global optimization, of the molecular parameters from gas-phase electron diffraction data has been proposed and tested on some previously studied molecules. The results are compared with those obtained with the conventional single-start optimization method.

引用

页码：195 / 205

页数：11

共 11 条

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