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Calculation of the electronic structure of formaldehyde using overlapping spheres in the SCF Xα scattered-wave method

Authors
Journal
Chemical Physics Letters
0009-2614
Publisher
Elsevier
Publication Date
Volume
28
Issue
4
Identifiers
DOI: 10.1016/0009-2614(74)80096-5
Disciplines
  • Philosophy

Abstract

Abstract It has recently been established that physical realism of the results can be improved within the framework of the self-consistent statistical exchange multiple scattering wave method if the atomic spheres are allowed to overlap. Here we report that by semi-empirically adjusting the overlap of the atomic spheres, the ionization potentials and total energy are in better agreement with experiment, and the order of levels A 1 and B 2 in formaldehyde is reversed with respect to some other calculations. The electronic energy level structure calculated here is in agreement with the experimental results. A systematic study of the overlapping scheme for formaldehyde is presented and the results are compared with experiments and other theoretical calculations.

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