H_2BO分子光谱常数和非谐力场的理论研究  

Theoretical Study of Spectroscopic Constants and Anharmonic Force Field of H_2BO

作　　者：耿全琦 王美山[1] 赵沿亮 

机构地区：[1]鲁东大学物理与光电工程学院,山东烟台264039

出　　处：《鲁东大学学报（自然科学版）》2017年第2期127-132,143,共7页Journal of Ludong University:Natural Science Edition

基　　金：国家自然科学基金(11474142);山东省自然科学基金(ZR2014AM005)

摘　　要：本文分别运用B3LYP,B3PW91,B3P86和MP2方法,结合aug-cc-p VQZ和aug-cc-p V5Z基组,对H_2BO分子的平衡几何结构、光谱常数和非谐振力场进行了理论研究与计算.通过将计算所得的平衡结构和谐振频率与已有的理论数据进行比较,发现B3LYP和B3PW91方法结合两个基组的计算结果与相应的理论值吻合较好;进而对H_2BO分子实验和理论中尚未研究的转动常数、基频、离心畸变常数、振转相互作用常数、非谐振常数、科里奥力耦合常数和各阶力常数进行了计算,并做出了合理预测.The equilibrium structure, spectroscopy constants and anharmonic force field of H2BO were predicted by use of B3LYP,B3PW91 ,B3P86 and MP2 methods in combination with aug-cc-pVQZ and aug-cc-pVSZ basis sets respectively. In comparison with the calculated equilibrium structure and the resonance frequency with the theoretical data, it was found that the calculated results of B3LYP and B3PW91 method combined with the two basis sets were in good agreement with the corresponding theoretical values. And then, the non- studied constants in the H2BO experiments and theories were calculated and forecasted such as rotational con- stant, fundamental frequency, centrifugal distortion constant, vibration rotation interaction constants, anharmonic constants, Coriolis coupling constants and the complete of force constants of H2 BO.

关 键 词：从头算 光谱常数 非谐振力场 H2BO分子 

分 类 号：O433.4[机械工程—光学工程]