An application of the 1/Z expansion method to reorganization corrections of the Koopmans ionization energy of atomic valence state
✍ Scribed by Mamoru Kamiya; W.Curtis Johnson
- Publisher
- Elsevier Science
- Year
- 1978
- Tongue
- English
- Weight
- 349 KB
- Volume
- 57
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
Using the l/Z expansion method coupled with the random spin vector model, the reorganization corrections of the Koopmans ionization energies of the atomic valence state whose sp2ti quantization is referred to the Cartesian coordinate system were formulated up to the second order. The theoretical formulations were applied to the valence electron ionizations of s*x*, S*JZY and sxyz isoelectronic series. The reorganization corrections calculated with the resolvent expansion were in fairly good agreement with the corresponding terms calculated with the direct ASCF method using the analytical ~ppro.ximations to the Hartxe.-Fock atomic orbital%