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.
出处
《西北师范大学学报（自然科学版）》
CAS
北大核心
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)
关键词
离解极限
势能函数
电子结构
基态
dissociation limit
potential energy function
electronic structure
ground state
