SiH(X^2Π)从头算解析势能函数和光谱常数

Analytical Potential Energy Function and Spectroscopic Constant of SiH(X^2Π) from ab initio Calculation

利用多参考组态相互作用(MRCI)方法以及aug-cc-pVXZ和aug-cc-pV(X+d)Z (X=Q, 5, 6)基组计算了SiH(X2Π)双原子势能曲线(PECs),用完备基组(CBS)外推能量点修正方法把势能曲线拟合成解析势能函数(APEFs),基于APEFs计算了SiH(X^2Π)光谱常数De,Re,ωe,βeαe和ωeχe,其结果与实验和其他理论结果表现出一致性。最后计算了SiH(X^2Π)的振动能级、经典拐点、转动常数六个离心畸变常数。

Using the multi-reference configuration interaction(MRCI) theory, we have calculated the potential energy curves(PECs) of SiH(X^2Π) with aug-cc-pVXZ and aug-cc-pV(X+d)Z(X = Q, 5, 6) basis sets. The PECs are fitted to analytical potential energies functions(APEFs) by extrapolating the ab initio energies to the complete basis-set(CBS) limit, and the spectroscopic constants(D_e, R_e, ω_e, B_e, α_e and ω_eχ_e) of SiH(X^2Π) are calculated. Our theoretical results are consistent with the experimental results and other theoretical results. The vibrational energy levels, classical turning points, rotation constants and six centrifugal distortion constants of SiH(X^2Π) are also provided.