摘要
采用CASSCF(10,8)/3-21G方法优化了CH3N3,CH3CH2N3,(CH3)2CHN3和(CH3)3CN3单重态和三重态解离过程中交叉点的几何构型.4个反应中的交叉点的几何构型参数比较接近.采用电子密度拓扑分析方法计算了交叉点的电子密度拓扑性质.研究发现:交叉点在单重态和三重态途径上N(2)N(3)键的特性变化较大,在三重态反应途径上N(2)N(3)键更容易断裂.
CASSCF（10,8）/3-21G method has been used to optimize the geometries of intersystem crossing （ISC） points for CH3N3 ,CH3CH2N3, （CH3）2CHN3 and （CH3）3CN3 singlet state and triplet state dissociations, the main geometry parameters of the four ISC points are close. Topological properties of the electronic density for the four ISC points in their singlet state and triplet state have been calculated, and it has been concluded that N（2）--N（3） bond character shows much difference between singlet state and triplet state, thus, N（2）--N（3） bond is more easy to break in the triplet state.
出处
《河北师范大学学报（自然科学版）》
CAS
北大核心
2007年第6期775-779,共5页
Journal of Hebei Normal University：Natural Science
基金
国家自然科学基金(20573032)
河北省自然科学基金(B2006000137)
河北师范大学博士基金(L2005B12)
关键词
交叉点
CASSCF
电子密度拓扑分析
intersystem crossing point
CASSCF
topological properties of the electronic density
