摘要
以cc-pVTZ为基组,采用密度泛函理论的B3LYP方法对FO分子基态的结构进行了优化,得出了分子基态的平衡结构.进行了单点能扫描计算,在此基础上采用Murrell-Sorbie势能函数进行了拟合,得到了FO分子势能函数的解析表达式,并导出了分子的力常数和光谱数据.结果表明:分子的基电子态为X2Π,核间距Re为0.13503nm,离解能De为2.4065eV,谐振频率ωe为1130.863cm-1和转动常数Be为1.046cm-1,计算结果与实验数据符合较好.
The equilibrium structure for the ground state of FO molecule has been calculated by using B3LYP method and cc-pVTZ basis set.On the basis of the single energy scanning,the analytic potential energy function of FO at the ground state is derived by least square fitting with the Murrell-Sorbie function.The force constants and spectrum constants are calculated.The obtained results show that the ground state is X2Π,internuclear distance Re is 0.135 03 nm,dissociation energy De is 2.406 5 eV,resonance frequency ωe is 1 130.863 cm-1 and rotation constant Be is 1.046 cm-1,respectively.The obtained results are in good agreement with experimental data.
出处
《四川师范大学学报（自然科学版）》
CAS
CSCD
北大核心
2010年第6期837-839,共3页
Journal of Sichuan Normal University（Natural Science）
基金
四川省教育厅自然科学重点基金(09ZC048)资助项目
