【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.更多还原

【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 constants(f2,f3 and f4) are calculated.It is gained that the Murrell-Sorbie function form is suitable state of molecule HS.Comparison of the theoretical determinations of dissociation energies,equilibrium interatomic distances and harmonic frequency shows that the present work is more complete and in better agreement with experiments than previous theories.更多还原