A BCS approach to molecular correlation
Journal Article
·
· International Journal of Quantum Chemistry
- Institute of Nuclear Sciences and Technologies, Havana (Cuba)
A new method is proposed for calculating the ground-state energy and the corresponding electronic correlation energy of molecules with an even number of electrons. A transformation of single-electron terms of the Hamiltonian into terms of the double-electron type and the application of the Hartree-Fock-Bogolyubov variational principle to the new equivalent Hamiltonian are presented. A Bardeen-Cooper-Schrieffer-type ansatz is used for the molecular wave function in analogy with the description of superconductivity in metals. Some test calculations on the ground state of several molecules show the goodness of this method. 21 refs., 2 figs., 2 tabs.
- Sponsoring Organization:
- USDOE
- OSTI ID:
- 482371
- Journal Information:
- International Journal of Quantum Chemistry, Journal Name: International Journal of Quantum Chemistry Journal Issue: 4 Vol. 53; ISSN IJQCB2; ISSN 0020-7608
- Country of Publication:
- United States
- Language:
- English
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