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Interatomic potential for the X 1 Σ + g state of Be 2
Author(s) -
Røeggen I.,
Almlöf J.
Publication year - 1996
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/(sici)1097-461x(1996)60:1<453::aid-qua44>3.0.co;2-a
Subject(s) - geminal , chemistry , basis set , basis (linear algebra) , atomic physics , gaussian , interatomic potential , bond length , state (computer science) , computational chemistry , molecular physics , physics , crystallography , mathematics , stereochemistry , molecular dynamics , algorithm , density functional theory , geometry , crystal structure
An extended geminal model has been applied to determine the interatomic potential for the X 1 Σ + g state Be 2 . By adopting a [11 s, 9 p, 6 d, 4 f, 2 g ] contracted Gaussian‐type basis, the following potential minimum parameters are obtained: R e = 4.67 a.u. (4.63 a.u.) and D e = 3.70 mH (3.82 ± 0.05 mH), experimental values in parentheses. A calculation with a nuclei‐centered [9 s, 7 p, 4 d, 2 f, 1 g ] GTO basis plus two sets of bond‐type function, each set comprising diffuse (2 s, 2 p, 2 d, 2 f, 1 g ) GTOs, yielded −3.79 mH as the value of the potential at R = 4.63 a.u. On the basis of an error analysis the best theoretical estimate of the binding energy is determined to be 3.83 ± 0.08 mH. The calculated value for the fundamental vibrational frequency is v 0→1 = 224.7 cm −1 (exp. = 224 ± 3 cm). © 1996 John Wiley & Sons, Inc.