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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Bibliographic Details
Published inJournal of the Brazilian Chemical Society Vol. 17; no. 1; pp. 162 - 167
Main Authors Nascimento, Edmar M., Machado, Luiz E., Ribeiro, Evandro M.S., Brescansin, Luiz M., Lee, Mu-Tao
Format Journal Article
LanguageEnglish
Published Sociedade Brasileira de Química 01.01.2006
Subjects
CHEMISTRY, MULTIDISCIPLINARY
MCF
PH3
phosphine
photoionization asymmetry parameters
photoionization cross section
MCF
photoionization asymmetry parameters
PH3
phosphine
photoionization cross section
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Summary: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