The IMOMO and IMOMM methods for excited states. A study of the adiabatic S-0->T-1,T-2 excitation energies of cyclic alkenes and enones

被引:52
作者
Froese, RDJ [1 ]
Morokuma, K [1 ]
机构
[1] EMORY UNIV,DEPT CHEM,ATLANTA,GA 30322
关键词
D O I
10.1016/S0009-2614(96)01239-0
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The recently proposed integrated MO + MO (IMOMO) and MO + MM (IMOMM) methods have been applied to excited states of large molecules, i.e., the adiabatic triplet excitation energies of cyclic alkenes and enones. The IMOMO methods with G2MS as High level, and HF or MP2 as Low level agree well with pure MO benchmarks and experiments. The substituent shifts have been discussed in the IMOMO analysis. The geometries of a testosterone derivative with more than 50 atoms were optimized for the lower triplet excited states with the IMOMM(HF:MM3) method and their energies were calculated using IMOMO and IMOMM methods.
引用
收藏
页码:393 / 400
页数:8
相关论文
共 24 条