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Explicitly correlated Gaussian functions in variational calculatiions. Microhartree accuracy of the helium dimer energy

✍ Scribed by Jacek Komasa; Jacek Rychlewski

Book ID: 103032764
Publisher: Elsevier Science
Year: 1996
Tongue: English
Weight: 256 KB
Volume: 249
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(95)01392-x

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✦ Synopsis

The results of variational calculations on the helium dimer at the van der Waals minimum are presented. A wavefunction in the form of a linear combination of explicitly correlated Gaussian functions is employed. It enables one to achieve an accuracy of a fraction of a microhar~e. The lowest upper bound to the ground state energy computed at an internuclear distance of R = 5.6 bohr is -5.807483400 hartree. The estimated error in the energy is about 0.05 cm-1. The predicted lower bound to the potential well depth is 10.94 K.

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