A CASSCF/MRCI Study of the Low-Lying Electronic States of the BeS Molecule

被引：2
|
作者：
De Oliveira-Filho, Antonio G. S. [2 ]
Alves, Tiago V. [2 ]
Ribas, Vladir W. [1 ]
Ferrao, Luiz F. A. [1 ,3 ]
Roberto-Neto, Orlando [4 ]
Machado, Francisco B. C. [1 ]
Ornellas, Fernando R. [2 ]
机构：
[1] Inst Tecnol Aeronaut, Dept Quim, Dept Ciencia & Tecnol Aeroespacial, BR-12228900 Sao Jose Dos Campos, SP, Brazil
[2] Univ Sao Paulo, Dept Quim Fundamental, Inst Quim, BR-05513970 Sao Paulo, SP, Brazil
[3] Inst Tecnol Aeronaut, Dept Fis, Dept Ciencia & Tecnol Aeroespacial, BR-12228900 Sao Jose Dos Campos, SP, Brazil
[4] Inst Estudos Avancados, Div Foton, Dept Ciencia & Tecnol Aeroespacial, BR-12228840 Sao Jose Dos Campos, SP, Brazil
来源：
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2011年 / 111卷 / 7-8期
基金：
巴西圣保罗研究基金会;
关键词：
BeS molecule; molecular constants; CASSCF/MRCI; CONFIGURATION-INTERACTION CALCULATIONS; GAUSSIAN-BASIS SETS; SPECTRUM; SYSTEM; A1-PI-X1-SIGMA; PERTURBATIONS; BEAL; AB;
D O I：
10.1002/qua.22779
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：
Accurate potential energy curves, dipole moment functions, dissociation energies, and molecular constants for several low-lying singlet and triplet electronic states of BeS were investigated using the CASSCF/MRCI methodology, and the cc-pV5Z basis set for beryllium, and the aug-cc-pV(5+d) Z set for sulfur. Besides presenting improved results for the three lowest lying states, this study presents the first theoretical characterization of another set of nine excited states so far unknown experimentally. Our results are sufficiently accurate to reliably guide the experimental search and characterization of these states, and also to confirm the experimental assignment of the B-1 Sigma(+) excited state. (C) 2010 Wiley Periodicals, Inc. Int J Quantum Chem 111: 1694-1700, 2011
引用
收藏
页码：1694 / 1700
页数：7
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