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
收藏
页码：151 / 156
页数：6
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