摘要
用MRCISD和MRPT2计算了S2 O分子的局域势能面 ,对计算点完成了力场多项式拟合和振动组态相互作用的计算 .然后 ,对其基态 ( X1 A′)和激发态 ( C1 A′)的振动模式和振动光谱进行分析 .通过调节力常数 ,势能面得到进一步改进 .与已有的实验能谱数据进行比较 ,基态与激发态的均方差分别为 38 5 2cm_1 和 6 4 4cm- 1 .
Analytic local potential energy surfaces for S2O in the ground state and the excited states were calculated at MRCISD and MRPT2 levels. Further, the data points selected were fitted to a polynomial force field and the calculations for the interaction of vibration configuration were carried out. Then, the analyses of normal vibration modes and vibration energy levels were performed. The local potential energy surfaces were improved by adjusting a few force constants. The mean-square roots of the deviation between computed and available experimental vibration spectra for the ground state and the excited state are 38.52cm(-1) and 6.44cm(-1) respectively.
出处
《物理学报》
SCIE
EI
CAS
CSCD
北大核心
2005年第1期78-84,共7页
Acta Physica Sinica
基金
国家自然科学基金 (批准号 :2 0 0 73 0 3 2 )资助的课题~~