HSO自由基电子基态激发态的CAS计算研究

CAS Calculations for the Ground-and Excited-state Properties of HSO Radical

使用CASSCF方法和ANO-L基组优化了HSO自由基的基态和3个低占据激发态的结构,并采用包括更多电子动态相关能的CASPT2方法进行了单点能校正.频率计算结果表明,优化的4个几何为势能面上的稳定点.通过电子结构的研究合理地解释了各个激发态相对于电子基态的结构变化.

We optimized the structures of ground state and three low-lying excited states for HSO radical using the CASSCF method with ANO-L basis sets. Their single-point energy calculations were performed at the CASPT2 level including more electronic dynamic correlation effects. The results of frequency calculations show that these structures are minimum points on the potential energy surface. The variations of geometry parameters between the ground and excited states were rationalized by the analysis of their electronic structures. The cal-culated results fall well within the range of reported values.