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Some comments on a “breakdown” 1n Koopmans' theorem

✍ Scribed by Roger L. Dekock

Book ID
103011588
Publisher
Elsevier Science
Year
1974
Tongue
English
Weight
244 KB
Volume
27
Category
Article
ISSN
0009-2614

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✦ Synopsis

Comparison

of the ultraviolet photoelectron spectra of carbon monoxide and carbonyl sulphide shows that the f 'rl state of CO occurs at lower energy than the r * Il state of SCO. This is contrary to the prediction of SCF LCAO MO calculations based on Koopmans' theorem. Reasons are presented to show that improved calculations probably cannot predict the correct order of ionic states for SC0 as long as Koopmans' theorem is employed.

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