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
Hauptverfasser: Nascimento, Edmar M., Machado, Luiz E., Ribeiro, Evandro M.S., Brescansin, Luiz M., Lee, Mu-Tao
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Sprache:eng
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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.
ISSN:0103-5053
1678-4790
1678-4790
DOI:10.1590/S0103-50532006000100023