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An accurate ab initio calculation of the He2 potential curve

✍ Scribed by J.H. Van Lenthe; R.J. Vos; J.G.C.M. Van Duijneveldt-Van De Rijdt; F.B. Van Duijneveldt

Publisher: Elsevier Science
Year: 1988
Tongue: English
Weight: 360 KB
Volume: 143
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(88)87391-3

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✦ Synopsis

The ability of ab initio quantum-chemical methods to produce very accurate potential energy curves for van der Waals molecules is demonstrated through the calculation of the helium dimer interaction energy for a variety of internuclear distances around the van der Waals minimum (R= 5.6 bohr). At the minimum we obtain in actual calculation -10.86 K, whereas the estimated limit for the interaction energy is -10.98kO.03 K in close agreement with a recent empirical result of -10.948 K (HFD-B potential of Aziz, McCourt and Wong).

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