AlO分子基态势能曲线的理论研究

采用完全活化空间自洽场(CASSCF)方法及内收缩多参考组态相互作用(MRCI)理论,对AlO分子基态(X2Σ+)的势能曲线进行了理论研究.在得到De,Re,ωe,ωeχe,Be,αe等光谱常数的基础上,通过求解分子核运动的径向Schrdinger方程,找到了J=0时该分子基态存在的64个全部振动态.并第一次全面计算了每一振动态的振动能级、经典转折点、转动惯量Bυ和离心畸变常数Dυ与现有实验及其它理论相比较,本文的计算结果更为全面精确.

Theoretical Study on the Potential Energy Curve for the Ground State of AlO Molecule

The potential energy curve(PEC) for the ground state of AlO molecule are investigated using the complete active space self-consistent field(CASSCF) method,as followed by the highly accurate valence internally contracted multireference configuration interaction(MRCI) approach.Using the PEC of AlO molecule obtained,the spectroscopic parameters De,Re,ωe,ωeχe,Be and αe of AlO molecules are obtained.With the PEC of X2Σ+ determined,a total of 64 vibrational states have been predicted for the first time by numerically solving the radial Schrdinger equation of nuclear motion.For each vibrational state,the complete vibrational levels,classical turning points,inertial rotation and centrifugal distortion constants are determined for the first time.Comparing with the available experiments and other theories,we find that the present spectroscopic parameter and molecular constant results are more accurate and complete than previous theoretical investigations.