Ne-CO2的从头算势能面及微波光谱  

Ab initio Potential Energy Surface and Microwave Spectra of Ne-CO_2

作　　者：谢长建[1] 陈容[1] 朱华[1,2] 谢代前[3] 

机构地区：[1]四川大学化学学院 [2]生物治疗国家重点实验室,成都610064 [3]南京大学化学化工学院,理论与计算化学研究所,南京210093

出　　处：《高等学校化学学报》2009年第9期1851-1855,共5页Chemical Journal of Chinese Universities

基　　金：国家自然科学基金(批准号:20403011)资助

摘　　要：采用三重激发校正的耦合簇[CCSD(T)]方法和大基组计算了范德华复合物Ne-CO2的分子间势能面.分子间相互作用能的计算采用考虑了基组重叠误差修正的超分子方法.计算结果表明,该势能面有两个极小值点,分别对应T形构型和线性Ne-OCO构型.采用离散变量表象(DVR)方法及Lanczos算法计算了Ne-CO2的振转能级.计算结果表明,体系势能面支持22个振动束缚态.计算得到的微波光谱的跃迁频率与实验值吻合得很好.An ab initio potential energy surface for the Ne-CO2 complex was calculated using the coupledcluster singles and doubles with noniterative inclusion of connected triple [ CCSD（T） ] with a large basis set. The interaction energies were obtained by supermolecular approach with the full counterpoise correction for the basis set superposition error. The CCSD （T） potential energy surface was found to have two minima corresponding to the T-shaped and the linear structures. The two-dimensional discrete variable representation method was employed to calculate the rovibrational energy levels of Ne-CO2. The calculated transition frequencies of microwave spectra are in good agreement with the experimental values.

关 键 词：Ne—CO2 势能面 微波光谱 三重激发校正的耦合簇方法 

分 类 号：O641[理学—物理化学]