ABINITIO STUDY ON DIALANE(6) AND DIGALLANE(6)

被引：67

作者：

LAMMERTSMA, K

LESZCZYNSKI, J

机构：

[1] Department of Chemistry, University of Alabama at Birmingham, UAB Station 219 PBS, Birmingham

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1990年 / 94卷 / 07期

关键词：

D O I：

10.1021/j100370a016

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：

The structures, harmonic frequencies, and binding energies of dialane(6) and digallane(6) are calculated with ab initio MO theory. Excellent agreement is found with IR spectroscopic data on Ga2H6. The binding energy for Al2H6 is 31.5 kcal/mol at MP4/6-31G**, and for Ga2H6 a value of 23.4 kcal/mol is obtained with a Huzinaga valence triple-ζ basis set after corrections for ZPE and electron correlation effects at MP4. © 1990 American Chemical Society.

引用

页码：2806 / 2809

页数：4

共 45 条

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