The half-projected Hartree-Fock model for computing thermally “forbidden” pericyclic reactions and biradical processes. I. Formulation and results for some singlet biradical species
✍ Scribed by Santiago Olivella; Jose Salvador
- Publisher
- John Wiley and Sons
- Year
- 1990
- Tongue
- English
- Weight
- 686 KB
- Volume
- 37
- Category
- Article
- ISSN
- 0020-7608
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✦ Synopsis
Abstract
The possible use of a half‐projected Hartree‐Fock (HPHF) wave function correlating a single pair of electrons, being defined as a linear combination of two unrestricted Slater determinants which are identical except that all the α and β spin functions are interchanged, is investigated in relation to the computation of the potential energy surfaces involving singlet biradical or biradical‐like species. The results of calculations, within the framework of the MINDO/3 semiempirical Hamiltonian, for a number of prototypical biradical molecules indicate that, in general, the HPHF model provides a geometrical and energetical description that is equivalent to that obtained from a conventional two‐configuration self‐consistent‐field wave function.