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On the electronic structure of spheroidal molecules
Author(s) -
Scheire L.,
Phariseau P.
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560080813
Subject(s) - scattering , spheres , tin , wave function , electronic structure , nonlinear system , physics , molecule , classical mechanics , molecular physics , condensed matter physics , chemistry , atomic physics , quantum mechanics , organic chemistry , astronomy
Abstract In the present paper, multiple scattering technique is established to calculate the electronic structure of molecules, the external shape of which is a spheroid. The internal potential is of the muffin‐tin type, whereas for the external potential an appropriate form is assumed. The secular equation to determine the energy levels is of a nonlinear form and depends on the internal and external structure constants and the scattering properties of the muffin‐tin spheres and the spheroidal external surface. The wave functions are calculated in the different potential regions and join continuously.