Mg-CO体系的相互作用势和光谱预测  

Potential energy surface and spectra prediction for the Mg-CO complex

作　　者：韩玉龙[1] 李真[1] 汪江洪[1] 凤尔银[1] 黄武英[1] 

机构地区：[1]安徽师范大学物理与电子信息学院,芜湖241000

出　　处：《物理学报》2013年第9期98-103,共6页Acta Physica Sinica

基　　金：国家自然科学基金(批准号:10874001);安徽省自然科学基金(批准号:1208085MA08)资助的课题~~

摘　　要：采用单双迭代包括非迭代三重激发微扰处理的耦合簇CCSD(T)理论和大的基组,计算了Mg-CO体系的相互作用势,首次得到了该体系解析表达的势能面,发现势能面呈现较弱的各向异性,全域极小势阱深-72.21cm-1,位于Re=8.98a0和θ=119.09.利用该势能面,计算了体系的束缚态能级,理论上对光谱常数和微波谱作出了预测.The interaction potential energy of Mg-CO complex was calculated by employing ab initio method in the single and double excitation coupled-cluster theory with noniterative treatment of triple excitations [CCSD （T）] and large basis sets. The potential energy surface expressed by an analytical function was obtained for the first time as far as we know. A single global minimum occurs at R e = 8.98a 0 and θ e = 119.09 at an energy of –72.21 cm 1 , and the potential energy surface has a weak anisotropy. Based on the potential, the rovibrational energy level structure of the Mg-CO complex was investigated. The microwave transition frequencies and spectroscopic parameters for the Mg-CO complex were theoretically predicted.

关 键 词：Mg-CO体系 势能面 光谱 

分 类 号：O561[理学—原子与分子物理]