CdH分子~2∑^+和~2Π态的偶极矩及振动能级的理论研究  

Theoretical study on the dipole moments and vibrational levels of the ~2∑^+ and ~2Π states of CdH molecule

作　　者：赵书涛[1,2] 朱月强 张志国[1] 李瑞[3] 刘晓军[3] 刘亚东[3] 

机构地区：[1]阜阳师范学院物理与电子工程学院,安徽阜阳236037 [2]中国科学院长春光学精密机械与物理研究所,吉林长春130033 [3]齐齐哈尔大学理学院,黑龙江齐齐哈尔101006

出　　处：《高师理科学刊》2016年第9期42-45,共4页Journal of Science of Teachers＇College and University

基　　金：国家自然科学基金项目(11604052);长春光机所国家光栅工程中心开放基金项目(K201601);黑龙江省自然基金项目(A2015010);黑龙江省教育厅青年创新人才培养计划资助项目(UNPYSCT-2015095)

摘　　要：采用含Davidson修正的多参考组态相互作用方法(MRCI+Q),对CdH分子最低的5个解离限对应的10个Λ-∑态进行能量计算.计算结果表明,X^2∑^+,B^2∑^+,C^2∑^+,4~2∑^+,A^2Π,2~2Π为束缚态,1~4Π,1~4∑^+,2~4∑^+,5~2∑^+为排斥态.计算了6个束缚态和7个二重态(~2∑^+,~2Π)的振动能级、转动常数和偶极矩.理论计算结果与现有的实验值结果吻合较好.The multi-reference configuration interaction including Davidson correction （ MRCI＋Q ） calculations wereperformed for the ten A-S states correlating with the first five dissociation asymptotes of CdH molecule. The computed results show that X2∑＋, B2∑＋, C2∑＋, 42∑＋, A21-I, 22YI are the bound states, while the 1^4Л, 1^4∑＋, 2^4∑＋, 5^2∑＋ are the repulsive states. The vibrational levels and rotational constants of the six bound states and the dipole moments of these seven doublet states （ 2∑＋, 2Л ） were determined, which are in good accordance with the previous experimental values.

关 键 词：CDH 偶极矩 振动能级 转动常数 

分 类 号：O561[理学—原子与分子物理]