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Spin-Extended Hartree–Fock calculation for hydrocarbon π-radicals

✍ Scribed by Viliam Klimo; Jozef TiňO

Publisher
John Wiley and Sons
Year
1976
Tongue
English
Weight
361 KB
Volume
10
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

An iterative method of solving the Mestechkin spin‐extended Hartree–Fock equations is proposed. On this basis projected and spin‐extended values of energies and spin densities for some hydrocarbon π‐radicals are calculated. Relations among UHF, ASA, AA, projected, and spin‐extended energies are discussed.

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