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

页码：1694 / 1700

页数：7

共 50 条

[1] A MRCI study of the low-lying electronic states of the BeAl molecule
Ribas, Vladir W.
Ueno, Leonardo T.
Roberto-Neto, Orlando
Machado, Francisco B. C.
CHEMICAL PHYSICS, 2006, 330 (1-2) : 295 - 300
[2] A CASSCF/MRCI study of the low-lying Rydberg states of ClO
Lane, IC
Orr-Ewing, AJ
MOLECULAR PHYSICS, 2000, 98 (12) : 793 - 806
[3] Metastability of the low-lying electronic states of CBr2+: A CASSCF/MRCI study
Lins, Igor Araujo
Belinassi, Antonio Ricardo
Ornellas, Fernando Rei
Alves, Tiago Vinicius
CHEMICAL PHYSICS LETTERS, 2017, 682 : 108 - 114
[4] Accurate MRCI study of the low-lying electronic states of the AlS molecule
Zhu, Zunlue
Wu, Min
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2021, 1195
[5] An MRCI characterization of the low-lying electronic states of the GeB molecule
de Oliveira, Marcos H.
Pontes, Marcelo A. P.
Da Motta Neto, Joaquim D.
Ferrao, Luiz F. A.
Roberto-Neto, Orlando
Machado, Francisco B. C.
CHEMICAL PHYSICS LETTERS, 2014, 601 : 26 - 32
[6] Accurate MRCI calculations of the low-lying electronic states of the NCl molecule
Song, Ziyue
Shi, Deheng
Sun, Jinfeng
Zhu, Zunlue
EUROPEAN PHYSICAL JOURNAL D, 2017, 71 (03):
[7] Accurate MRCI calculations of the low-lying electronic states of the NCl molecule
Ziyue Song
Deheng Shi
Jinfeng Sun
Zunlue Zhu
The European Physical Journal D, 2017, 71
[8] Theoretical study of low-lying electronic states spectra and transition properties of BeS molecule
Sun, Shan
Gao, Yufeng
Zhu, Zunlue
CANADIAN JOURNAL OF PHYSICS, 2024, 102 (09) : 453 - 464
[9] MRCI calculations of the low-lying electronic states of CuC
Liu, C.
Zhang, S. D.
RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, 2015, 89 (06) : 1047 - 1050
[10] A CASSCF-MRCI study on the low-lying excited states of CH3OCl
Li, YM
Francisco, JS
JOURNAL OF CHEMICAL PHYSICS, 1999, 111 (18): : 8384 - 8388

← 1 2 3 4 5 →