AlH^+离子A^2∏态势能函数的变分研究

Variational studies of potential energy function for the electronic state A^2∏ of AlH^+

采用双原子分子离子XY+的能量自洽法(Energy-consistent-method for ion XY+,ECMI)研究了氢化铝离子AlH+激发态A2∏的解析势能函数,并与采用中性双原子分子势能函数Morse势和HuxleyMurrell-Sorbie(HMS)势分析该离子该电子态的势能行为的结果、基于实验的Rydberg-Klein-Ress(RKR)数据和MCSCF方法的理论研究结果进行了比较.结果表明,由ECMI方法得到的解析势能函数ECMI势明显优于Morse势和HMS势的表现及MCSCF方法的结果,与RKR数据符合得很好,并能得到RKR数据缺乏的离解区和渐近区数据以及正确的离解极限,而正确的全程势能数据对研究各种散射问题都是非常必要的.

The energy-consistent method for diatomic molecular ion XY＋ （ECMI） and relative analytical ECMI potential energy function are used to study the potential energy behavior of exited state A2 II of AIH＋ ion. The comparison, bring ECMI data with RKR data, theoretical MCSCF results, analytical Morse potential and Huxley-Murrell-Sorbie（HMS） potential which are neutral molecular potential energy functions, show that ECMI approach and the ECMI potential are suitable to the studies of the potential energy behavior of exited state A2II of AIH＋ ion, The ECMI potential is agreement with experimental RKR data, and is superior to the Morse potential, HMS potential and the theoretical MCSCF results, specially, in the important asymptotic and dissociation regions. The correct potential energy data in total region area very important for the studies of scatting problems.