ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
An extended geminal model has been applied to determine the interatomic potential for the X1Σ+g state Be2. By adopting a [11s, 9p, 6d, 4f, 2g] contracted Gaussian-type basis, the following potential minimum parameters are obtained: Re = 4.67 a.u. (4.63 a.u.) and De = 3.70 mH (3.82 ± 0.05 mH), experimental values in parentheses. A calculation with a nuclei-centered [9s, 7p, 4d, 2f, 1g] GTO basis plus two sets of bond-type function, each set comprising diffuse (2s, 2p, 2d, 2f, 1g) 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 v0→1 = 224.7 cm-1 (exp. = 224 ± 3 cm). © 1996 John Wiley & Sons, Inc.
Additional Material:
2 Ill.
Type of Medium:
Electronic Resource
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