Molecular dynamics and quantum chemical studies on diborane

被引：5
|
作者：
Türker, L [1 ]
机构：
[1] Middle E Tech Univ, Dept Chem, TR-06531 Ankara, Turkey
来源：
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2003年 / 629卷
关键词：
diborane; boranes; molecular dynamics; austin model 1 calculations; vibrational spectra;
D O I：
10.1016/S0166-1280(03)00202-1
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：
Within the limitations of AMI (restricted Hartree-Fock) type semiempirical quantum chemical calculations, molecular dynamics of B2H6 system at constant temperature conditions was investigated. Adopting the molecular geometry at an elevated temperature certain molecular orbital characteristics of B2H6 were obtained. Also, the vibrational spectrum at the elevated temperature was compared with the corresponding one at T = 0 K. (C) 2003 Elsevier B.V. All rights reserved.
引用
收藏
页码：279 / 284
页数：6
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