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The nonsinglet instabilities of the hartree-fock solutions for nonalternant hydrocarbons

✍ Scribed by Azumao Toyota; Takeshi Nakajima

Publisher
Springer
Year
1979
Tongue
English
Weight
546 KB
Volume
53
Category
Article
ISSN
1432-2234

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📜 SIMILAR VOLUMES

Instabilities of the symmetry-adapted re
Instabilities of the symmetry-adapted restricted-Hartree–Fock ground state in infinite polyenes. II. Nonsinglet instabilities
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## Abstract The stability of the possible ground states of an infinite linear equidistant polyene model has been discussed in the PPP approximation of the unrestricted‐Hartree–Fock (UHF) method. The emphasis has been placed upon the investigation of nonsinglet (triplet) instabilities: the spin‐dens

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## Abstract The instabilities of the solutions to the Hartree‐Fock equations for the nonalternants in the pentalene, heptalene, etc., series and in the azulene, etc., series are examined. The systems are found to have symmetry‐adapted solutions which are unstable for values of the core integral β c

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## Abstract The conditions for instability of solutions of Hartree–Fock and projected Hartree–Fock equations are derived in a form involving finite real symmetric matrices. These conditions are also expressed in terms of the Fock–Dirac density matrix, both at the spin–orbital and at the orbital lev