A theoretical study on the photoionization of the valence orbitals of phosphine
We report a theoretical study on the photoionization of phosphine in the static-exchange level and frozen core approximation, using the method of continued fractions. The main subject of the present study is to investigate in which extent the Hartree-Fock description of the target applied to molecul...
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Veröffentlicht in: | Journal of the Brazilian Chemical Society 2006-01, Vol.17 (1), p.162-167 |
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Hauptverfasser: | , , , , |
Format: | Artikel |
Sprache: | eng |
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Online-Zugang: | Volltext |
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Zusammenfassung: | We report a theoretical study on the photoionization of phosphine in the static-exchange level and frozen core approximation, using the method of continued fractions. The main subject of the present study is to investigate in which extent the Hartree-Fock description of the target applied to molecular photoionization is valid. Also, the role played by multichannel coupling is analysed. Our study shows that single-channel Hartree-Fock calculations can provide reliable results except for photon energies near the photoionization threshold. |
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ISSN: | 0103-5053 1678-4790 1678-4790 |
DOI: | 10.1590/S0103-50532006000100023 |