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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 53, 1984 - Issue 1
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Original Articles

Intermolecular perturbation theory

Applications to HeBe, ArHF, ArHCl and NeH2

I.C. Hayes University Chemical Laboratory, Lensfield Road, Cambridge, CB2 1EW, England; British Gas, London Computing Centre, Sands End Lane, Fulham, London, SW6 2AN, England
,
G.J.B. Hurst University Chemical Laboratory, Lensfield Road, Cambridge, CB2 1EW, England
&
A.J. Stone University Chemical Laboratory, Lensfield Road, Cambridge, CB2 1EW, England
Pages 107-127 | Received 14 Mar 1984, Accepted 03 Apr 1984, Published online: 23 Aug 2006
 
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Abstract

The new intermolecular perturbation theory described in the preceding papers is applied to some van der Waals molecules. HeBe is used as a test case, and the perturbation method converges well at interatomic distances down to about 4 a 0, giving results in excellent agreement with supermolecule calculations. ArHF and ArHCl have been studied using large basis sets, and the results agree well with experimental data. The ArHX configuration is favoured over the ArXH configuration mainly because of larger polarization and charge-transfer contributions. In NeH2 the equilibrium geometry is determined by a delicate balance between opposing effects; with a double-zeta-polarization basis the correct configuration is predicted.

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