引用本文:
【打印本页】   【HTML】   【下载PDF全文】   View/Add Comment  【EndNote】   【RefMan】   【BibTex】
←前一篇|后一篇→ 过刊浏览    高级检索
本文已被:浏览 545次   下载 828 本文二维码信息
码上扫一扫!
分享到: 微信 更多
Potentional Energy Function and Vertical Ionization Potential of Se2x(x=0,-1,+1,+2)
Liu Xinping,Li Guangda,Ran Ming*
Author NameAffiliationE-mail
Liu Xinping Department Of Chemistry, Sichuan Normal University, Chengdu 610066; Hubei Institute for Nationalities, Enshi 445000  
Li Guangda Department Of Chemistry, Sichuan Normal University, Chengdu 610066  
Ran Ming* Department Of Chemistry, Sichuan Normal University, Chengdu 610066 ranming@xinhuanet.com 
Abstract:
Based on the atomic and molecular reaction statics, the ground electronic states for Se2(3Σg), Se2+(2Πg),Se2-(2Πg)and Se22+(1Σg)and the corresponding reasonable dissociative limits were derived. Using density functional method (B3LYP)and 6 311G** basis sets, the molecular equilibrium geometry and dissociation energy for Se2x(x=0,+1,-1,+2) were calculated. Then, with Murrell Sorbie function form, spectroscopic date for Se2x(x=0,+1,-1,+2) were derived. The calculated results for Be, αe, ωe and ωeχe are 0.0790, 0.0002, 379.5760 and 0.9309 cm-1 respectively for Se2, 0.0849, 0.0002, 464.0401, 0.9754 cm-1 respectively for Se2+, 0.0564, 0.0002, 323.0775 and 0.8482 cm-1 respectively for Se2; 0.1001, 0.0001, 603.4454 and 0.0299 cm-1 respectively for Se22+, which are in good agreement with experimental or calculated values in references. It shows that Se2, Se2+, Se2- and Se22+can be stable.
Key words:  Se2x(x=0,-1,+1,+2), Potentional energy function, Vertical ionization potential
FundProject:
基态Se2x(x=0,-1,+1,+2)分子离子的势能函数与垂直电离势
刘信平,李光大,冉鸣*
摘要:
用原子分子反应静力学原理推导出了Se2x(x=0,-1,+1,+2)分子离子的基态电子状态及其离解极限.在6-311G**水平基础上,用B3LYP方法计算了Se2x(x=0,-1,+1,+2)分子离子的基态电子状态的平衡几何Re和离解能De及谐振频率;并在计算出来的一系列单点能基础上,用正规方程组拟合Murrell-Sorbie(M-S)势能函数,得到相应态的解析势能函数,由此计算对应的光谱参数和力学性质;计算了Se2+、 Se22+的垂直电离势;计算表明Se2x(x=0,-1,+1,+2)分子离子是可稳定存在的.
关键词:  Se2x(x=0,-1,+1,+2)分子离子  势能函数  垂直电离势
DOI:10.1088/1674-0068/18/5/724-728
分类号: