The geometry optimization procedure by use of the generalized Hartree-Fock (GHF) solution is proposed and applied to trimethylene diradical, cyclopentadienyl cation and benzynes as examples. It is found that the trans-bent conformation is the most stable for trimethylene. The bond-length alternation plays an imortant role in the stabilization of the latter two systems. The GHF plus geometry optimization method seems to be promising for studies of the geometrical and electronic structures of such unstable intermediates as diradicals.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry