
第 2 7 卷 第 4 期
原子与分子物理学报
Vol. 27 No. 4
2010 年 8 月 J O U R N A L O F A T O M I C A N D M O L E C U L A R P H YSICS Aug. 2010
doi:103969/j. issn. 1000-0364. 2010. 04. 002
BeH+ (X1 2 +)离子势能函数及其分子常数研究
孙金锋u ,杨吉恒\ 朱遵略S 王晓文1
(I.河南师范大学 物理与信息工程学院,新 乡 453007;
2 . 洛阳师范学院物理与电子信息学院,洛 阳 471003)
摘 要 :本文利用CCSD ( T ) 方法和系列相关一致基,对 B e H + (X1 E + ) 离子的几何结构进行了优化,结果
发现在CCSD(T)/aug-cc-pV5Z理论水平下得到的光谱数据(艮 =0. 13142 n m ,队= 2212. 7 c m —1,D e = 3.
1750 eV)与实验值非常接近. 在 CCS D ( T ) /aug-cc-pV5Z理论水平下又对B e H + (X1 E + ) 离子的势能曲线
进行了计算,再用最小二乘法将计算结果拟合成了 Muirell-Sorbie函数. 利用拟合出的解析势能函数,进
一步计算出了 B e H + 离子X 1E + 态的其它光谱常数(Be,ae,COe 和⑴eXe),且与实验及其它理论计算结果进
行了比较. 以得到的解析势能函数为基础,通过求解双原子分子核运动的径向Schi^dingei•方程,找到了
J = O 时基态的全部2 0 个振动态,并求出了每一振动态的振动能级、转动惯量及离心畸变常数(认 ,H u,
L u,M u,N u,O J . 计算结果与实验数据的比较表明,B e H + (X1 E + ) 离子的势能函数可用Muirell-Sorbie
函数来表达,而且由此计算出的光谱常数、振动能级和转动惯量等都达到了相当高的精度.
关键词:B e H + ; 解析势能函数;振动能级;光谱常数;分子常数
中图分类号:0561 文献标识码:A 文章编号:1000-0364(2010)04-0611-06
Investigations on analytical potential energy functions and
molecular constants of Be H+ (X1S + ) ion
S U N Jin-Feng1,2,Y A N G Ji-Heng1,Z H U Zun-Lue1,W A N G Xiao-Wen1
(I. College of Physics &• Information Engineering, Henan Normal University, Xinxiang 453007, China;
2. College of Physics &• Electronic Engineering, Luoyang Normal University, Luoyang 471003 , China)
Abstract: The optimization calculations of the B e H + (X1S + ) ion has been performed by using the cou-
pled-cluster singles-doubles-approximate-triples [C C SD( T)] theory in combination with a series of cor
relate-consistent basis sets of Dunning and co-workers. By comparisons with the available experiments,
we find that the results
CRe = O.
13142 n m ,
coe =
2212. 7 c m —1,
D e = 3.
1750 e V ) ,which are obtained at
the aug-cc-pV5Z basis set,are the closest to the corresponding experimental data as a whole. The poten
tial energy curve of the B e H + (X1S + ) ion has been calculated,and is fitted to the M -S function by the
least-squares fitting method. The spectroscopic parameters
(Be
9 aeand
Oje^e)
are determined and com
pared with the available experimental and theoretical results. With the analytic potential energy function
obtained here,we have solved the radical Schrodinger equation of nuclear motion,a total of 20 vibration
al states of the ground state have been predicted. For Each vibrational state,the vibrational level
\_E
(u)],the inertial rotational constants
Bu
and the centrifugal distortion constants
(Du
9
H u
,
Lu
9
M u
,
N
u,
O u) are reported. The results show that the potential energy function of the B e H + (X1 2 + ) ion can be
well described by the M- S function,the spectroscopic parameters obtained in this paper have reached a
收稿 日 期 :2009-09-05
基金项目:国家自然科学基金(10874064)
作者 简 介 :孙 金锋(1958 —),男 ,河南获 嘉 人,四川大学博士生导师,主要从事原子分子碰撞的研究.
通讯 作 者 :杨吉恒.E-mail: yangjiheng@126.com