THE VIBRATIONAL-SPECTRA OF THE BORON HALIDES AND THEIR MOLECULAR-COMPLEXES .2. AB-INITIO PREDICTIONS OF THE STRUCTURE AND VIBRATIONAL-SPECTRA OF THE BORON-TRIFLUORIDE DIMER

被引：21

作者：

NXUMALO, LM ^{[1
]}

FORD, TA ^{[1
]}

机构：

[1] UNIV WITWATERSRAND, CTR MOLEC DESIGN, DEPT CHEM, JOHANNESBURG 2050, SOUTH AFRICA

来源：

JOURNAL OF MOLECULAR STRUCTURE | 1993年 / 300卷

关键词：

D O I：

10.1016/0022-2860(93)87028-8

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：

A series of ab initio molecular orbital calculations has been performed on a number of isomers of the dimer of boron trifluoride, at the Hartree-Fock level of theory and using the 6-31G* split-valence polarized basis set, in order to identify the most probable structure of this dimer and to predict the wavenumbers and band intensities of its infrared and Raman spectra. We conclude that the minimum energy structure consists of two boron trifluoride monomer units which retain the planarity of the monomer species, the two planes lying parallel to one another in a centrosymmetric arrangement of C2h symmetry. The results will be used in an analysis of some new infrared data obtained for samples of this species isolated in argon and nitrogen matrixes.

引用

页码：325 / 338

页数：14

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