Monte Carlo calculation of interaction energies for van der Waals complexes
- 20 October 1992
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 77 (3) , 477-489
- https://doi.org/10.1080/00268979200102561
Abstract
The electronic structure Schrödinger equation is solved approximately to obtain the interaction energies for the van der Waals complexes of spin-polarized H2 and H3 and the closed shell systems of He2 and He3. Both two- and three-body components of the interaction energies are reported. The interaction energies are obtained through variational and Green's function Monte Carlo calculations using optimized wavefunctions that properly correlate the electrons.Keywords
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