1，2，3-三氮杂苯-水低占据（π，π^＊）激发态氢键结构的CASSCF理论研究

CASSCF Theoretical Study on the Hydrogen Bonding Structure for the Lowest Excited State of 1,2,3-triazine-water Complex

用CASSCF方法，6-31G＊＊和6-31＋＋G＊＊基函数分别对1，2,3-三氮杂苯和水形成1：1复合物的基态与低占据1^（π，π^＊）激发态氢键结构进行几何优化和性质计算，结果表明复合物低占据1^（π，π^＊）激发态氢键结构类似基态氢键结构，水对单体低占据1^（π，π^＊）激发态的激发能无影响，计算结果不受基函数的影响．

CASSCF method and 6-31G ＊ ＊ and 6-31 ＋ ＋ G ＊ ＊ bases were employed to obtain the optimized geometries of the ground state and lower-occupied ^1 （ π,π^＊） excited state for 1,2,3-triasine and water complex. AU calculations indicate that the 1,2, 3-triazine-water complexes on the ground state and lower-occupiod ^1 （ π,π^＊） excited state have similar single bent hydrogen bends. Water has no influence on excited energy of lower-occupied ^1 （ π,π^＊） excited state. The basis function has no influence on calculation results.