ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
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.
Additional Material:
1 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560370602
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