Reassessing spin-coupled (full generalized valence bond) descriptions of ozone using three-center bond indices
DL Cooper, FE Penotti, R Ponec - Computational and Theoretical …, 2017 - Elsevier
Abstract Domain-averaged Fermi hole analysis is carried out for the ground state of O 3 at its
equilibrium geometry using a complete-active-space self-consistent field CASSCF (18, 14) …
equilibrium geometry using a complete-active-space self-consistent field CASSCF (18, 14) …
Valence bond structures for molecules with 5-electron 3-centre bonding units
RD Harcourt, TM Klapötke - Computational and Theoretical Chemistry, 2018 - Elsevier
It is shown how use of valence bond structures of the type for a 5-electron 3-centre bonding
unit can help to provide compact valence bond representations of the electronic structures …
unit can help to provide compact valence bond representations of the electronic structures …