A theoretical study on the photoionization of the valence orbitals of phosphine
| Autor: | Nascimento Edmar M., Machado Luiz E., Ribeiro Evandro M.S., Brescansin Luiz M., Lee Mu-Tao |
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| Jazyk: | angličtina |
| Rok vydání: | 2006 |
| Předmět: | |
| Zdroj: | Journal of the Brazilian Chemical Society, Vol 17, Iss 1, Pp 162-167 (2006) |
| Druh dokumentu: | article |
| ISSN: | 0103-5053 1678-4790 |
| Popis: | 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. |
| Databáze: | Directory of Open Access Journals |
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