A theoretical study on the photoionization of the valence orbitals of phosphine

Journal of the Brazilian Chemical Society

Machado, Luiz E.¹  Nascimento, Edmar M.¹  Ribeiro, Evandro M.S.¹  Lee, Mu-Tao¹  Brescansin, Luiz M.¹ 

关键词: photoionization cross section;    photoionization asymmetry parameters;    MCF;    PH3;    phosphine;   

DOI  :  10.1590/S0103-50532006000100023

学科分类：化学（综合）

来源: SciELO

【 摘 要 】

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.

【 授权许可】

Unknown