SO2基态势能面和振转能级的理论研究

在键长-键角坐标下,精确求解SO₂的核振动方程,并通过与实验数据比较来优化势能参数,由所得势能面计算得到38个振动能级,与实验值相比,均方根误差为0.93cm^-1.计算了³⁴SO₂的部分振动能级以及³²SO₂的J=6以下的部分振动能级,所得结果均与实验值较为吻合

Theoretical Studies on the Potential Energy Surface and Rovibrational States for the Electronic Ground State of SO_2

A potential energy surface for the electronic ground state of sulfur dioxide was optimized by using a variational procedure with the exact vibrational Hamiltonian in the bond length bond angle coordinates. In the optimization, the ab initio force field of Martin is taken as the starting point, and the observed vibrational band origins up to 6 500 cm -1 are involved. The root mean square error of this fit for the 38 observed vibrational energy levels is 0.93 cm -1 . In order to test the refined potential, the vibrational energy levels for the isotopomer 34 SO 2 were calculated and compared with the observed values and other theoretical results. The rovibrational energy levels up to J =6 were also calculated and compared with the observed values. WT5HZ]