✦ LIBER ✦

The effects of basis set and electron correlation on the structure and stability of Be4 and Be13

✍ Scribed by Celeste Mcmichael Rohlfing; J.Stephen Binkley

Publisher: Elsevier Science
Year: 1987
Tongue: English
Weight: 475 KB
Volume: 134
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(87)87104-x

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✦ Synopsis

The preferred structures and dissociation energies of Be4 and Be13 am determined by ab initio methods, including Meller-Plesset perturbation theory, coupied-eluster theory, and multireference CL Both species serve as calibration points for basis set extension and efectron correlation effects. The results are used to interpret binding energies for Iarger Be clusters obtained only at the SCF level with smaller basis sets.

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