O'Reilly logo

Advances in Quantum Chemistry by Per-Olov Lowdin, Vincenzo Barone, Alessandro Lami, Erkki J. Brandas, Michael C. Zerner, John R. Sabin

Stay ahead with the world's most comprehensive technology and business learning platform.

With Safari, you learn the way you learn best. Get unlimited access to videos, live online training, learning paths, books, tutorials, and more.

Start Free Trial

No credit card required

The half projected hartree-fock model for determining singlet excited states.

Yves G. Smeyers    Instituto de Estructura de la Materia C.S.I.C. Serrano, 113-bis 28006- MADRID Spain.

Abstract

The Half-Projected-Hartree-Fock model (HPHF) which introdudes some electronic correlation effects into the a singlet ground state wave-function is briefly described. Two procedures for determining the HPHF orbitals are described and extended to the direct determination of singlet excited states. The procedure is applied to various examples of interest. The spectroscopic constants of the Li2 molecule lowest singlet excited states are calculated. The optimal geometries of cyclobutanone and 3-cyclopenten-1-one in their singlet (n → π*) excited state are determined. ...

With Safari, you learn the way you learn best. Get unlimited access to videos, live online training, learning paths, books, interactive tutorials, and more.

Start Free Trial

No credit card required