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Interaction potential for He/H2 including the region of the van der waals minimum

โœ Scribed by B. Tsapline; W. Kutzelnigg

Publisher
Elsevier Science
Year
1973
Tongue
English
Weight
411 KB
Volume
23
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

The energy of He/H2 in its pound state is calculated in an abminitio way using the IEPA PNO method for three different H-H distances, three different angles and for distances between He and the midpoint of H2 racging from 3 to 2000.

A van der Waals minimum of ==21"K is found for the linear arrangement and a saddle point of =14OK for the C geometry. The computed hypersurface is compared with experiment and with theRm6 term known from pertt.%ation theory. l%e anisotropy of the potential is much lwuger than what is predicted asymptotically.

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