用耦合簇理论研究BeO分子基态的结构与势能函数  

Study on structure and potential energy function of the ground state for BeO molecule using coupled-cluster theory

作　　者：熊保库[1] 汤清彬[1] 王林[1] 陈东[1] 施德恒[1] 

机构地区：[1]信阳师范学院物理电子工程学院,河南信阳464000

出　　处：《西北师范大学学报（自然科学版）》2009年第6期35-38,共4页Journal of Northwest Normal University(Natural Science)

基　　金：国家自然科学基金资助项目(60777012);河南省高校创新人才培养工程项目(2008HASTIT008)

摘　　要：利用原子分子反应静力学的有关原理,推导出了BeO分子的合理离解极限.采用与二次组态相互作用的QCISD和耦合簇计算的CCSD(T)理论方法,在D95(3df,3pd),cc-PVQZ和6-311G(3df,3pd)基组下,对BeO分子基态的平衡结构、离解能和谐振频率进行了优化计算.利用CCSD(T)/cc-PVQZ对BeO分子的基态进行了单点能量扫描,并将扫描结果用正规方程组拟合Murrell-Sorbie势能函数.由拟合得到的势能函数,计算了与X1∑+态相应的光谱常数(Be、αe、ωe和χe),其结果与实验值符合得较好.The possible electronic states and their reasonable dissociation limits for BeO are determined based on the atomic and molecular reaction statics.The energy,equilibrium geometry and harmonic frequency of the ground state X ^1∑^＋have been calculated.Using CI theory QCISD and CCSD（T）method at the basis sets of D95（3df,3pd）,cc-PVQZ and 6-311G（3df,3pd）,the whole potential curves for the ground state and scanned using CCSD（T）/ cc-PVQZ,have a least square fitted to Murrell-Sorbie function,and last spectroscopy Constants （Be、αe、ωe and χe）, are calculated, which are in good agreement with the experimental data.

关 键 词：离解极限 势能函数 电子结构 基态 

分 类 号：O561.1[理学—原子与分子物理]