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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 34, 1977 - Issue 5
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Original Articles

Modulated perturbation theory for molecular interactions

Part 4. A second-order MS-MA calculation for the ground state of H2 by the variation-perturbation method

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Pages 1201-1213 | Received 16 May 1977, Published online: 22 Aug 2006
 

Abstract

Modulated Murrell-Shaw-Musher-Amos perturbation theory is used in second order to calculate the interaction energy between two ground-state hydrogen atoms in the region of intermediate internuclear separations from 0 to 6 bohr. Using a small set of variationally optimized two-electron functions accounting for the majority of induction and for spherical and dipole contributions to dispersion, fairly accurate results are obtained for the interaction over the whole range of distances including the united atom. A marked reduction in the induction energy is observed in short range when second-order exchange is introduced.

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