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On the binding energy of the ground state of Be2

✍ Scribed by I. Röeggen; K. Morokumi; K. Yamashita

Publisher
Elsevier Science
Year
1987
Tongue
English
Weight
525 KB
Volume
140
Category
Article
ISSN
0009-2614

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✦ Synopsis

The binding energy of the beryllium dimer in the ground state is calculated by an extended geminal model. Compared with a full CI calculation for the valence electrons, adding core-valence intersystem correlation terms yields an increase in the binding energy of approximately 0.28 kcahmole, while core-valence intrasystem correlation reduces the binding energy by approximately 0.04 kcal/mole. With a basis set of (8s, 5p, 2d, If) contracted GTOs on each atom, the extended geminal model yields a binding energy of 2.10 kcal/mole and an equilibrium bond length of 4.73 au.

') The indices 1 and 2 refer to atom 1 and 2. ') All distances in atomic units.

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