Calculation of photoelectron spectra of the trihalides of group v elements |
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| Authors: | Min Xin Lue-Yung Chow Chiu Du Li Yuh-Kang Pan |
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| Affiliation: | Department of Chemistry, Howard university, Washington, DC 20059 U.S.A.;Department of Chemistry, Boston College, Chestnut Hill, MA 02167 U.S.A. |
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| Abstract: | The SCF-Xα-SW method is applied to calculate the ionization energies of the trihalides of all of the Group V elements. The calculated orbital energies agree very well with reported experimental ionization energies. The molecular-orbital orderings obtained coincide with recent experimental orbital assignments. The results are also compared with previous ab initio, semiempirical and Xα calculations for NF3, PF3, PCl3 and PBr3. The comparison indicates that the present results show improved agreement with experiment and clarify certain ambiguities in the earlier molecular-orbital assignments. |
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| Keywords: | Permanent address: Department of Chemistry Inner Mongolia University Huhehot Inner Mongolia China. |
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