BeH分子基态的势能函数与光谱常数的理论研究  

Theoretical Study of Potential Energy Function and Spectroscopic Constants for the Ground State of BeH Molecule

作　　者：张学富[1] 吕兵[1] 宋晓书[1] 岳莉[2] 

机构地区：[1]贵州师范大学物理与电子科学学院,贵州贵阳550001 [2]凯里学院物理与电子工程学院,贵州凯里556011

出　　处：《云南师范大学学报（自然科学版）》2017年第1期52-55,共4页Journal of Yunnan Normal University:Natural Sciences Edition

基　　金：国家自然科学基金资助项目(11264008);贵州省科学技术基金资助项目(黔科合J字[2012]2274;黔科合J字[2011]2214);贵州省教育厅自然科学基金资助项目(黔教科2010016);贵州师范大学研究生创新基金资助项目(研创2014(19))

摘　　要：利用原子分子静力学方法及群论推导出了BeH分子基态的离解极限.利用Gaussian03程序包提供的多种方法及基组对BeH分子基态进行结构优化.结果表明,选用CCSD方法并结合6-311++G(3df,3pd)时,计算得到的平衡核间距、谐振频率及离解能与实验值符合较好,再采用最小二乘法拟合Murrell-Sorbie函数得到BeH分子基态的力常数及光谱常数.The dissociation limit for the ground state of BeH molecule have been correctly determined based on group theory atomic and molecular reaction statics.Optimization calculation is performed using different groups and methods for the ground state of BeH molecule.Result show that the CCSD method with 6-311＋＋G（3df,3pd）basis set for BeH molecule is the best group for calculating the equilibrium geometry,the vibration frequency and the dissociation energy.The force constants and spectroscopic constants are obtained by least square fitting to the Murrell-Sorbie function.

关 键 词：BeH 势能函数 光谱常数 力常数 

分 类 号：O561.4[理学—原子与分子物理]