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Evaluation of the Volume Effect in the Core–Core Interaction Energy for Alkali Diatomics

✍ Scribed by Gwang-Hi Jeung

Publisher
Elsevier Science
Year
1997
Tongue
English
Weight
122 KB
Volume
182
Category
Article
ISSN
0022-2852

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✦ Synopsis

The core-core interaction energy other than the point-charge term in the alkali diatomics is calculated with an ab initio quantum chemical method. This energy proves to vary as a function of the valence environment. It is purely repulsive for the cores frozen to the free atomic state, and it shows a shallow potential well for (A 2 ) 2/ or (AA) 2/ . The algebraic mean value between those two extreme conditions is recommended for adding to the valence energy calculated with the large-core (relativistic) effective potential without the core-polarization operator. For the large-core effective core potential with the core-polarization operator, the volume effect of the core-core interaction calculated from the cores frozen to the free atomic state should be added.

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