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
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