ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
In this paper we extend our previous studies to investigate the ionization energies of some XPY3 molecules (X = O, S and Y = Cl, Br). 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 and semiempirical calculations for OPCl3, OPBr3, SPCl3, and SPBr3 molecules. The comparison indicates that the present results show improved agreement with experiment and clarify certain ambiguities in the earlier assignments.
Additional Material:
2 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560290313
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