BeH2 as a proton-accepting molecule for dihydrogen bonded systems -: ab initio study

被引：59

作者：

Grabowski, SJ ^{[1
]}

机构：

[1] Univ Bialystok, Inst Chem, PL-15443 Bialystok, Poland

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2000年 / 553卷

关键词：

BeH2; molecule; dihydrogen bonds; ab initio calculations; atoms in molecules theory;

D O I：

10.1016/S0022-2860(00)00576-7

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：

MP2/6-311 + + G** calculations made on dihydrogen bonded systems with the same proton-accepting BeH2 molecule show that H-bond energies for such systems are not meaningless. The Be-H proton-accepting bond is rather insensitive to weal;er interactions; only for an ii-bond energy of 4.8 kcal/mol is the Be-H bond elongated within dihydrogen bonded systems. The atoms in molecules theory is also applied to study dihydrogen bonds. (C) 2000 Elsevier Science B.V. All rights reserved.

引用

页码：151 / 156

页数：6

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