期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 114, 期 33, 页码 8687-8696出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp101506t
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资金
- DOE
- NSF
The recently measured ground-state potential energy curve of the diatomic beryllium molecule is reproduced to within an accuracy of 20 cm(-1) by a full valence configuration interaction calculation based on augmented correlation-consistent double-, triple-, and quadruple-zeta basis sets, followed by a two-tier extrapolation to the complete basis set limit and complemented by a configuration interaction estimate of the core and core-valence correlations The origin of binding in Be-2 as well as the unusual shape of its potential energy curve is elucidated by an in-depth analysis of the contributions of the various components of this wave function to the bonding process. Beyond the bonding region, the 6/8 London dispersion interaction is recovered.
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