Dispersion energy in rare gas dimers from an ab initio perturbative procedure: Ne + Ne, Ar + Ar

✍ Scribed by Elise Kochanski

• Publisher: Elsevier Science
• Year: 1975
• Tongue: English
• Weight: 540 KB
• Volume: 31
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(75)85025-1

✦ Synopsis

The disper$ion energy between two neon and two argon atoms is computed from ;~n ab initio pertuzbative procedure not based on the multipote expansion A comparison with the multipofe expansion provides C6 = 5.36, for Ne and 76.6 for AI.

-it is seen that one d polarization function provides the main part of the C'&? contribution, the exponent of this function probably being related to the polarizability of the molecule. The multipole expansion seems acceptable up to the van der Waak miqimum but quite invtid for smaller distances, and,doubtful at the van de1 W&s minimum its&T.