Non-equivalence of groups in radical ions of symmetric molecules. I. Non-empirical study of model σ-radical

Non-equivalence of fragments in radical ions of symmetric molecules is considered in terms of the pseudo-Jahn-Teller effect. Using [Li-H-H-Li]+ as a model system, there have been carried out quantum-chemical studies of the generation of instability of symmetric nuclear radical-ion configuration and...

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Bibliographic Details
Published in:Chemical physics 1989-02, Vol.130 (1-3), p.115-121
Main Authors: Shchegoleva, L.N., Schastnev, P.V.
Format: Article
Language:English
Subjects:
Ab initio calculations
Atomic and molecular physics
Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations)
Electronic structure of atoms, molecules and their ions: theory
Exact sciences and technology
Physics
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Summary:Non-equivalence of fragments in radical ions of symmetric molecules is considered in terms of the pseudo-Jahn-Teller effect. Using [Li-H-H-Li]+ as a model system, there have been carried out quantum-chemical studies of the generation of instability of symmetric nuclear radical-ion configuration and its connection with the instability of solutions of the unrestricted Hartree-Fock equations to symmetry breaking.
ISSN:0301-0104
DOI:10.1016/0301-0104(89)87040-5