Interatomic potential for the  X  1 Σ       +    g     state of Be 2 , revisited | Zendy

Røeggen I. | Zendy; Veseth L. | Zendy

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Interatomic potential for the X 1 Σ + g state of Be 2 , revisited

Author(s) -

Røeggen I.,

Veseth L.

Publication year - 2004

Publication title -

international journal of quantum chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.484

H-Index - 105

eISSN - 1097-461X

pISSN - 0020-7608

DOI - 10.1002/qua.20222

Subject(s) - geminal , chemistry , atomic physics , interatomic potential , state (computer science) , binding energy , crystallography , analytical chemistry (journal) , physics , computational chemistry , stereochemistry , molecular dynamics , mathematics , algorithm , chromatography

An extended geminal model has been applied to determine the interatomic potential for the X 1 Σ + gstate of Be 2 . By adopting a (23 s , 10 p , 8 d , 6 f , 3 g , 2 h ) uncontracted Gaussian‐type basis, the following spectroscopic parameters are obtained: R e = 4.633 a.u. (4.63 a.u.), D e = 945 ± 15 cm (790 ± 30 cm), G (1)– G (0) = 221.7 cm −1 (223.8 ± 2 cm −1 ), G (2)– G (1) = 175.0 cm −1 (169 ± 3 cm −1 ), G (3)– G (2) = 123.1 cm −1 (122 ± 3 cm −1 ), and G (4)– G (3) = 80.8 cm −1 (79 ± 3 cm −1 ), experimental values in parentheses. The calculated binding energy is substantially higher than the accepted experimental value. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2005

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