Theoretical investigation of the a /sup 3/. sigma. /sup +//sub u/, A /sup 1/. sigma. /sup +//sub u/, c /sup 3/. sigma. /sup +//sub g/, and C /sup 1/. sigma. /sup +//sub g/ potential energy curves of He/sub 2/ and of He*(2 /sup 1/S, 2 /sup 3/S)+He scattering
Journal Article
·
· J. Chem. Phys.; (United States)
OSTI ID:6238709
Potential energy curves for the a /sup 3/..sigma../sup +//sub u/, A /sup 1/..sigma../sup +//sub u/, c /sup 3/..sigma../sup +//sub g/, and C /sup 1/..sigma../sup +//sub g/ states of He/sub 2/ are calculated using the MCSCF method. Comparison of the calculated dissociation energies and spectroscopic constants with the experimental values indicates that these are the most accurate theoretical curves reported to date for these states. The resulting curves are utilized to calculate the vibrational and rotational energy levels and to carry out He((2 /sup 1/S)+He(1 /sup 1/S) and He((2 /sup 3/S)+He(1 /sup 1/S) scattering calculations.
- Research Organization:
- Department of Chemistry, University of Pittsburgh, Pittsburgh, Pennsylvania 15260
- OSTI ID:
- 6238709
- Journal Information:
- J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 78:10; ISSN JCPSA
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
640304* -- Atomic
Molecular & Chemical Physics-- Collision Phenomena
74 ATOMIC AND MOLECULAR PHYSICS
ATOM COLLISIONS
ATOM-ATOM COLLISIONS
COLLISIONS
DIMERS
DISSOCIATION ENERGY
ELECTRONIC STRUCTURE
ELEMENTS
ENERGY
ENERGY LEVELS
EXCITED STATES
FLUIDS
GASES
HELIUM
NONMETALS
POTENTIAL ENERGY
RARE GASES
ROTATIONAL STATES
SELF-CONSISTENT FIELD
VIBRATIONAL STATES
Molecular & Chemical Physics-- Collision Phenomena
74 ATOMIC AND MOLECULAR PHYSICS
ATOM COLLISIONS
ATOM-ATOM COLLISIONS
COLLISIONS
DIMERS
DISSOCIATION ENERGY
ELECTRONIC STRUCTURE
ELEMENTS
ENERGY
ENERGY LEVELS
EXCITED STATES
FLUIDS
GASES
HELIUM
NONMETALS
POTENTIAL ENERGY
RARE GASES
ROTATIONAL STATES
SELF-CONSISTENT FIELD
VIBRATIONAL STATES