SiH分子基态(X~2∏)的解析势能函数
The Analytical Potential Energy Function for the Ground-state SiH Molecule
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摘要: 利用群论及原子分子反应静力学的有关原理,推导了SiH分子基态的电子态和合理的离解极限,利用Gaussian 03程序包,采用QCISD(T),QCISD,B3LYP方法和6-311G(df,pd),6-311G(df,2pd),6-311G(2df,pd),6-311G(2df,2pd)等基组对SiH的基态平衡结构和谐振频率进行了优化计算.通过比较发现QCISD(T)方法为最优方法、6-311G(df,2pd)为最佳基组的结论.使用该方法和基组对SiH分子的基态进行了单点能扫描计算,用正规方程组拟合了Murrel-Sorbie势能函数,得到了该态的完整的势能函数,并从得到的势能函数计算了基态的光谱常数,结果与实验数据较为一致.Abstract: The molecular reaction dynamics theory and group theory are employed to attain the reasonable dissociation limit of the X2 ∏ state of SiH molecule.The equilibrium separations,the harmonic frequencies and the dissociation energies about the X2 ∏ state have been calculated through Gaussian 03 program packet by the methods of QCISD(T),QCISD,B3LYP with the basis sets 6-311G(df,pd),6-311G(df,2pd),6-311G(2df,pd)and 6-311G(2df,2pd).By the comparison of the attained results with the experiments,it is concluded that...
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