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 1152次   下载 1263 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 BBrn(n=0,+1,+2)
Ran Ming*1, Gao Tao2, Huang Ping1
1.Department of Chemistry,Sichuan Normal University,Chengdu 610066;2.Institute of Atomic and Molecular Physics,Sichuan University,Chengdu 610065
Abstract:
Based on the atomic and molecular reaction statics,the ground electronic states i. e. BBr(X1Σ +),BBr+(X2Σ+)and BBr2+(X1Σ+)and the corresponding reasonable dissociative limits for these molecule and ions have been derived. Using the density functional method(B3LYP)and cc-pVDZ basis sets,the molecular equilibrium geometry and dissociation energy for BBr+(X2Σ+)and BBr2+(X1Σ+)have been calculated. The analytical potential energy functions of BBr and its ions BBr + and BBr2 + are correctly determined. The force fields and spectroscopic have been worked out from their analytical potential energy functions parameters of BBr+(X2Σ +)and BBr2+(X1Σ+). The calculated results for Re,De,f2,f3,f4,Be,αe,ωe and ωexe are 0. 1766 nm,3. 531 eV,4. 88 aJ/cm2,-27.29 aJ/cm3,111. 03 aJ/cm4,0. 5677,0. 00477,932. 5 and 6. 057 cm-1 respectively for BBr+ and 0. 1726 nm,2. 452 eV,23. 711 aJ/cm2, -175. 61 aJ/cm3,611. 96 aJ/cm4,0. 5945,0. 001774,261. 079 and 1446. 2 cm-1 respectively for BBr+2,which are in agreement with experimental or calculated values in references. The vertical ionization potentials of BBr are I+=9. 583675 eV and I++=29. 34234 eV. It is indicated from calculation that there are the minimum points in the potential energy curves of BBr+ and BBr2+,so it can be decided that BBr,BBr+ and BBr2+ can be stable.
Key words:  BBrn(n=0,+1,+2),Potential energy function,Vertical ionization potential
FundProject:
溴化硼分子及离子的势能函数与垂直电离势
冉鸣*1, 高涛2, 黄萍1
1.四川师范大学化学学院,成都 610066;2.四川大学原子分子物理所,成都 610065
摘要:
为了弄清BBr在金属蚀刻中的机理,需了解BBrn(n=0、+1、+2)分子及离子体系势能函数和稳定性的信息,用原子分子反应静力学原理推导出了BBrn(n=0、+1、+2)的基态电子状态及其离解极限. 基于cc-pVDZ基组,用B3LYP方法计算了他们的平衡几何、电子状态,在此基础上分别计算了BBr、BBr+的Murrell-Sorbie解析势能函数和BBr2 + 的解析势能函数及其对应的力常数、光谱参数. BBrn(n=+1、+2)离子的垂直电离势为:I+=9. 583675 eV,I++=29. 342
关键词:  BBrn(n=0、+1、+2)  势能函数  垂直电离势
DOI:10.1088/1674-0068/17/1/28-32
分类号: