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Extended Koopmans' theorem and sudden ionization processes

✍ Scribed by Barry T. Pickup

Publisher
Elsevier Science
Year
1975
Tongue
English
Weight
449 KB
Volume
33
Category
Article
ISSN
0009-2614

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✦ Synopsis

Thhe ex.tendcd'Koopmans' theorem eiSenvalues of a correlnted ground state are shown to represent the ccntroids of groups of ionization processes in the sudden limit. Lowest order rehxstion effects are nbscnt.

πŸ“œ SIMILAR VOLUMES

Extended Koopmans' theorem: Approximate
Extended Koopmans' theorem: Approximate ionization energies from MCSCF wave functions
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## Abstract The extended Koopmans' theorem has been implemented using multiconfigurational self‐consistent field wave functions calculated with the GAMESS, HONDO, and SIRIUS programs. The results of illustrative calculations are presented for the molecules HF, H~2~O, NH~3~, CH~4~, N~2~, CO, HNC, HC

The extended Koopmans' theorem Fock oper
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The wave function of a system may be expanded in terms of eigenfunctions of the N -1 electron Hamiltonian times one-particle functions known as generalized overlap amplitudes (GOAS). The one-electron operator whose eigenfunctions are the GOAS is presented, without using an energy-dependent term as i