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An ab Initio Calculation of the Potential for the Interaction of a Hydrogen Atom with an Ethane Molecule

✍ Scribed by Blowers, Paul; Masel, Richard I.


Book ID
126107323
Publisher
American Chemical Society
Year
1999
Tongue
English
Weight
187 KB
Volume
103
Category
Article
ISSN
1089-5639

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An accurate ab initio calculation of the
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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