Electron tunneling, charge transfer, and the intermolecular forces between two H/sub 2/ molecules
The spherically averaged van der Waals potential for the system H/sub 2/--H/sub 2/ has been calculated using a nonorthogonal CI method based on SCF orbitals for the individual molecules. With suitable restrictions on the CI calculation we have isolated various contributions to the van der Waals potential, and have found that charge transfer and dispersion effects are comparable to distances corresponding to the potential minimum. The charge transfer contribution is further discussed in terms of a mechanism involving electron tunneling through the intervening space between the molecules. Our calculation gives a spherically averaged van der Waals well depth of 2.96 meV at 3.49 A. Experimental values are 3.00 meV at 3.49 A.
- Research Organization:
- Department of Chemistry, University of Nebraska, Lincoln, Nebraska 68588
- OSTI ID:
- 7230196
- Journal Information:
- J. Chem. Phys.; (United States), Vol. 66:6
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
HYDROGEN
INTERMOLECULAR FORCES
MOLECULE-MOLECULE COLLISIONS
CHARGE EXCHANGE
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SELF-CONSISTENT FIELD
TUNNEL EFFECT
VAN DER WAALS FORCES
COLLISIONS
CRYOGENIC FLUIDS
ELEMENTS
FLUIDS
MOLECULE COLLISIONS
NONMETALS
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