A REEXAMINATION OF THE BE-OH2 COMPLEX

被引：4

作者：

CURTISS, LA

POPLE, JA

机构：

[1] ARGONNE NATL LAB,DIV MAT SCI,ARGONNE,IL 60439

[2] CARNEGIE MELLON UNIV,DEPT CHEM,PITTSBURGH,PA 15213

来源：

CHEMICAL PHYSICS LETTERS | 1991年 / 185卷 / 1-2期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/0009-2614(91)80157-S

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：

Ab initio molecular orbital calculations using large basis sets and Moller-Plesset perturbation theory to fourth order have been used to re-examine the Be-OH2 complex. The potential energy surface is found to have inner and outer minima separated by a barrier of about 2 kcal/mol. The inner minimum (Be-O distance of 1.74 angstrom) has a well-depth of about 1 kcal/mol and the outer minimum (Be-O distance of about 3.2 angstrom) has a well-depth of about 0.5 kcal/mol.

引用

收藏

页码：159 / 164

页数：6

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