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Modification of Ar-core effective potentials for first-row transition metals

✍ Scribed by L. Fernandez Pacios

Publisher
Elsevier Science
Year
1990
Tongue
English
Weight
359 KB
Volume
169
Category
Article
ISSN
0009-2614

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✦ Synopsis

Effective core potentials (ECPs) for first-row transition metals, constructed by including only 4s and 3d electrons in the valence space (Ar-core), show large errors in excitation energies. The origin of these errors and the influence of the electronic configurations taken as the starting point to generate potentials is analyzed. A modification to the construction of Ar-core ECPs is proposed which considerably reduces such errors.

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