Theoretical study of the structure and vibrational spectra of VO2X2- (X = F, Cl, Br, I) anions

被引：12
作者：
Gómez, MF
Navarro, A
Brandán, SA
Socolsky, C
Ben Altabef, A
Varetti, EL
机构：
[1] Univ Jaen, Fac Ciencias Expt, Dept Quim Fis & Analit, Jaen 23071, Spain
[2] Univ Nacl Tucuman, Inst Quim Fis, Fac Bioquim Quim & Farmacia, RA-4000 San Miguel De Tucuman, Tucuman, Argentina
[3] Natl Univ La Plata, Fac Ciencias Exactas, CEQUINOR, CONICET, RA-1900 La Plata, Argentina
[4] Natl Univ La Plata, Fac Ciencias Exactas, LANAIS EFO, CONICET, RA-1900 La Plata, Argentina
来源：
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2003年 / 626卷
关键词：
theoretical study; vibrational spectra; molecular geometry;
D O I：
10.1016/S0166-1280(02)00779-0
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：
We have carried out a structural and vibrational theoretical study for the four members of the series VO2X2 (X = F, Cl, Br, 1). In order to assess the behaviour of such theoretical calculations (ab initio and DFT) we have made a comparative work for the fluorine and chlorine derivatives, for which vibrational data exist, to evaluate not only the best level of theory but also the best basis set to be used to reproduce the experimental wavenumbers. The results were then used to predict the vibrational spectra and molecular geometry of the other members of the series, for which there are no experimental data. The theoretical vibrational calculations allowed us to obtain a set of scaled force constants fitting the observed wavenumbers. (C) 2003 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：101 / 111
页数：11
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