Structure and Potential Energy Surface of Li2O＋ Molecule for  the Ground State

Acta Chimica Sinica ›› 2008, Vol. 66 ›› Issue (16): 1915-1918. Previous Articles Next Articles

Original Articles

基态Li2O＋分子的结构和势能面研究

黄多辉*,a,b 王藩侯a 朱正和c

(a宜宾学院计算物理重点实验室宜宾 644007)
(b宜宾学院物理与电子信息系宜宾 644007)
(c四川大学原子分子物理研究所成都 610065)

投稿日期:2007-11-11 修回日期:2008-03-03 发布日期:2008-08-28
通讯作者: 黄多辉

Structure and Potential Energy Surface of Li2O＋ Molecule for the Ground State

HUANG, Duo-Hui ^*,a,b WANG, Fan-Hou ^a ZHU, Zheng-He ^c

(^aKey Laboratory of Computational Physics, Yibin University, Yibin 644007)
(^bDepartment of Physics and Electronic Information, Yibin University, Yibin 644007)
(^cInstitute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065)

Received:2007-11-11 Revised:2008-03-03 Published:2008-08-28
Contact: HUANG Duo-hui

Abstract

The CASSCF method with 6-311＋＋G(d) basis has been used to optimize the possible structure of Li2O＋ molecule. The results show that the ground state of Li2O＋ molecule takes a C∞V symmetry and 2∏ state. The equilibrium geometry, dissociation energy and harmonic frequency were calculated. The reasonable dissociation limits of the ground state of Li2O＋ molecule were obtained according to the atomic and molecular reaction statics. Analytical potential energy function for the Li2O＋ molecule has been derived by using a many-body expansion method, and the contours of potential energy function have been depicted, which was successfully used for describing the equilibrium geometry for the Li2O＋ molecule.

Key words: Li2O＋, CASSCF, many-body expansion method, potential energy surface

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基态Li2O＋分子的结构和势能面研究

Structure and Potential Energy Surface of Li2O＋ Molecule for the Ground State

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