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Direct calculation of vertical ionization potentials by the coupled-cluster method

✍ Scribed by Stanislav Biskupička; V. Kvasnička; R. Klein

Publisher
Elsevier Science
Year
1990
Tongue
English
Weight
303 KB
Volume
173
Category
Article
ISSN
0009-2614

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✦ Synopsis

The coupled-cluster method in an open-shell version with non-Hen&an model interaction is applied for direct calculation of vertical ionization potentials of closed-shell molecular systems. The theory is illustrated by calculation of vertical ionization potentials of the water molecule. The calculated ionization potentials are in good agreement with experiment.

Iatroductlon

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