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

✍ Scribed by I.P. Batra; O. Robaux

Publisher
Elsevier Science
Year
1974
Tongue
English
Weight
308 KB
Volume
28
Category
Article
ISSN
0009-2614

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✦ Synopsis

It Ius recently been established that physiul realism of the resu!ts can be irnprov-d within the framework of the self-consistent statist&l exctiange multiple scattering wave method if the atomic spheres are allowed to overkp. Here we report that by semi-empirically adjust% the overlap of the atomic spheres, the ion&&on potentials and totai energy ye in better agreement with experiment, and the order of levels Al md Bz in formaldehyde is reversed with respect tosome other ulculations. The electronic energy level &u&e &cu,bted here is in agreement with the experimental results. A systematic study of the overlapping scheme for formaldehyde is presented and the rcsuits ae compared with experiments and other theoretical calculations.

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