HS分子基态的结构与分析势能函数(英文)

Structure and Analytical Potential Energy Function of the Ground State of HS Molecule

摘要: 利用原子分子反应静力学的有关原理,推导出了HS分子的合理离解极限;使用中密度泛函理论的(B3P86和B3LYP)方法,以及二次组态相互作用的(QCISD和QCISD(T))理论方法,对HS分子基态的平衡结构和谐振频率和离解能进行了优化计算,对HS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,计算与X2Π态相应的光谱常数(Be、αe、ωe和ωeχe)和力常数(f2、f3和f4),其计算结果与实验结果符合得较好.

Abstract: The dissociation energy,equilibrium geometry and harmonic frequency of the ground state X2Π of molecule HS are calculated with the density fungtional theory(B3P86,B3LYP)and two kinds of quadratic configuration-interaction methods(QCISD,QCISD(T))presented in Gaussian03 program package The reasonable dissociation limit for the state X2Π is derived.The whole potential energy curve for the state have a least-squares fit to the Murrell-Sorbie function.The spectroscopic data(Be,αe,ωe,and ωeχe) and the force const...