BCl和BCl_2(~2A_1)的结构与势能函数  

The structure and potential energy function of BCl and VCI_2(~2A_1)

作　　者：韩晓琴[1,2] 肖夏杰[3] 刘玉芳[1] 

机构地区：[1]河南师范大学物理与信息工程学院,新乡453007 [2]河南商丘师范学院物理与信息工程系,商丘476000 [3]河南质量工程职业学院,平顶山467000

出　　处：《原子与分子物理学报》2011年第2期195-200,共6页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金(60977063);河南省创新型科技人才队伍建设工程(084100510011);河南省高校杰出科研人才创新工程项目(2006KYCX002)

摘　　要：采用多种方法,配有多种基组对BCl和BCl_2分子的基态结构进行优化计算,优选出B3P86/6-311++G(3df)方法对BCl分子进行计算得到基态为X^1∑、键长R_(BCI)=0.17159nm,谐振频率为ω_e=837.0003cm^(-1);优选出QCISD/6-31G(d,p)方法对BCl_2分子进行计算得到基态为X^2A_1,平衡核间距R_(BCI)=0.17284nm、键角β_(CIBCI)=125.3466°、离解能D_e=8.0592 eV,并计算出了谐振频率和力常数.在此基础上,运用多体展式理论方法,推导出BCl_2分子的解析势能函数,其等值势能面图准确呈现出BCl_2分子的结构特征及能量变化曲线.由此讨论了Cl+BCl和B+ClCl分子反应的势能面特征.可用于研究该分子的微观反应动力学特性.Many method has been used to optimize the possible ground state structures of BCl and BCl2 by the multi-basis set. The results show that the ground state of BCl molecule is of X^1∑ state, RBCl=0. 17159 nm, ωe=837. 0003 cm^-1 with B3P86/6-311＋＋G（3df）. The ground state of BCl2 molecule is of 2A1 state, the parameters of structure are RBCl=0. 17284 nm, βClBC1=125. 3466°, De=8. 0592 eV with QCISD/6-31G（d,p）. And the harmonic frequency have calculationed at the same time. The potential energy functions of BC12 have been derived from the many-body expansion theory. The potential energy functions describe correctly the configurations and the dissociation energies of the two ground-state molecules. Molecular reaction kinetics of CI＋BC1 and B＋C1C1 based on the potential energy functions is discussed briefly, which is successfully used for describing molecular reaction dynamics.

关 键 词：BCL BCL2 分子结构 势能函数 

分 类 号：O561.1[理学—原子与分子物理]