✦ LIBER ✦

The beryllium dimer potential

✍ Scribed by G.A. Petersson; William A. Shirley

Publisher: Elsevier Science
Year: 1989
Tongue: English
Weight: 530 KB
Volume: 160
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(89)80052-1

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✦ Synopsis

The convergence of ab initio calculations of the beryllium dimer potential is examined with several basis sets and orders of perturbation theory. When the atomic pair natural orbital basis set calculations are extrapolated to the complete basis set and full CI limits, the calculated parameters: R,=2.447 A, L&=827 cm-', u,,,=212.7 cm-', u,,=167.2 cm-', vz,=121.5 cm-', and ~,~=77.7 cm-' are in good agreement with the experimental parameters: R,=2.45 A, D,=839f IO cm-', u,,=223.2 cm-', _. _ _

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