Theoretical calculation of the low-lying electronic states of the molecule BN

被引：6
|
作者：
Mahmoud, Salman [1 ,2 ]
Bechelany, Mikhael [1 ]
Miele, Philippe [1 ]
Korek, Mahmoud [2 ]
机构：
[1] Univ Montpellier 2, UMR ENSCM CNRS 5635 UM2, Inst Europeen Membranes, F-34095 Montpellier, France
[2] Beirut Arab Univ, Fac Sci, Beirut 11072809, Lebanon
来源：
JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER | 2015年 / 151卷
关键词：
Ab initio calculation; Spectroscopic constants; Potential energy curves; Electronic structure; CONFIGURATION-INTERACTION CALCULATIONS; AB-INITIO; GROUND-STATE; COUPLED-CLUSTER; EXCITED-STATES; MULTIREFERENCE; SINGLET; (1)SIGMA(+);
D O I：
10.1016/j.jqsrt.2014.08.022
中图分类号：
O43 [光学];
学科分类号：
070207 ; 0803 ;
摘要：
The potential energy curves have been investigated for the 42 singlet, triplet, and quintet lowest electronic states in the (2s+1)Lambda(+/-) representation below 95,000 cm(-1) of the molecule BN via CASSCF and MRCI (singly and doubly excitation with Davidson correction) calculations. Eighteen electronic states have been investigated in the present work for the first time. The harmonic frequency omega(e), the internuclear distance R-e, the rotational constants B-e, the electronic energy with respect to the ground state T-e, and the static dipole moment have been calculated. A very good agreement has been noticed by comparing the present results with those reported in the literature, theoretically as well as experimentally. (C) 2014 Elsevier Ltd. All rights reserved.
引用
收藏
页码：58 / 66
页数：9
相关论文
共 50 条
  • [41] 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
  • [42] A revisited study of the low-lying electronic states of HF molecule
    Liu, Yadong
    Sun, Qixiang
    Liu, Yahong
    Xue, Jianlei
    Li, Rui
    Yan, Bing
    JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER, 2021, 271
  • [43] 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
  • [44] The adiabatic potentials of low-lying electronic states of the NaRb molecule
    Wiatr, M.
    Jasik, P.
    Sienkiewicz, J. E.
    PHYSICA SCRIPTA, 2015, 90 (05)
  • [45] THE ACQM THEORETICAL CALCULATION OF LOW-LYING EXCITED STATES FOR HeH
    Q. Q. GOU Z. Y. Huang and Z. H. ZhuThe Iustitute of Atomic and Molecular Physics
    Chengdu University of Science and Technology
    Chengdu
    China
    原子与分子物理学报, 1990, (04) : 1565 - 1570
  • [46] A THEORETICAL-STUDY ON THE LOW-LYING ELECTRONIC STATES OF THE LI2H MOLECULE
    FANG, WH
    YOU, XZ
    YIN, Z
    CHEMICAL PHYSICS LETTERS, 1995, 233 (03) : 237 - 242
  • [47] Theoretical study of spectroscopic and molecular properties of several low-lying electronic states of CO molecule
    Shi, De-Heng
    Li, Wen-Tao
    Sun, Jin-Feng
    Zhu, Zun-Lue
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2013, 113 (07) : 934 - 942
  • [48] Theoretical study on the low-lying electronic excited states and laser cooling feasibility of AuH molecule
    Xu, Mao-Sen
    Yang, Chuan-Lu
    Wang, Mei-Shan
    Ma, Xiao-Guang
    Liu, Wen-Wang
    JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER, 2020, 242
  • [49] Theoretical study on the low-lying excited electronic states and laser cooling feasibility of CuH molecule
    Xu, Mao-Sen
    Yang, Chuan-Lu
    Wang, Mei-Shan
    Ma, Xiao-Guang
    SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2019, 212 : 55 - 60
  • [50] Theoretical study of the electronic structure of the low-lying states of the Li2H molecule
    Can J Phys, 5-6 (194-201):
12345