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
相关论文
共 50 条
  • [31] Low-lying electronic states of aluminum monoiodide
    Yuan, Xiang
    Yin, Shuang
    Lian, Yi
    Yan, Pei-Yuan
    Xu, Hai-Feng
    Yan, Bing
    CHINESE PHYSICS B, 2019, 28 (04)
  • [32] Spectroscopic parameter and molecular constant investigations for low-lying electronic states of P2 molecule
    Sun Jin-Feng
    Wang Jie-Min
    Shi De-Heng
    COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2011, 964 (1-3) : 1 - 6
  • [33] Ab initio MRCI plus Q Investigations of Spectroscopic Properties of Several Low-lying Electronic States of S2+ Cation
    Li, Rui
    Zha, Zhen
    Zhang, Xiaomei
    Liu, Tao
    Jin, Mingxing
    Xu, Haifeng
    Yan, Bing
    BULLETIN OF THE KOREAN CHEMICAL SOCIETY, 2014, 35 (05) : 1397 - 1402
  • [34] Theoretical study of the low-lying electronic states of iron hydride cation
    Cheng, Qianyi
    DeYonker, Nathan J.
    JOURNAL OF CHEMICAL PHYSICS, 2019, 150 (23):
  • [35] Ab initio study of the low-lying electronic states of [Be-Kr]
    Niu, Xianghong
    Zhu, Zunlue
    Chen, Qian
    CHEMICAL PHYSICS LETTERS, 2015, 619 : 208 - 213
  • [36] Theoretical Study of Low-Lying Ω Electronic States of PtH and PtH+
    Shen, Kaiyuan
    Suo, Bingbing
    Zou, Wenli
    JOURNAL OF PHYSICAL CHEMISTRY A, 2017, 121 (19): : 3699 - 3707
  • [37] A theoretical study on low-lying electronic states and spectroscopic properties of PH
    Gao, Yufeng
    Gao, Tao
    SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2014, 118 : 308 - 314
  • [38] Accurate ab initio study of low-lying electronic states of phosphorus nitride radical
    Wang Jie-Min
    Sun Jin-Feng
    Shi De-Heng
    CHINESE PHYSICS B, 2010, 19 (11)
  • [39] Ab initio study of the low-lying electronic states of the C2- anion
    Shi, Weixin
    Li, Chuanliang
    Meng, Huiyan
    Wei, Jilin
    Deng, Lunhua
    Yang, Chuanlu
    COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2016, 1079 : 57 - 63
  • [40] A CASSCF/CASPT2 STUDY ON THE LOW-LYING ELECTRONIC STATES OF THE (CH3)2CHS AND ITS CATION
    Wang, Fan-Xia
    Zhao, Zeng-Xia
    Zhang, Hong-Xing
    JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, 2013, 12 (06):
12345