Highly accurate {ital ab initio} calculation of the interaction potential for two sodium atoms with parallel spins

Journal Article · Sun Feb 28 23:00:00 EST 1999 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.478384· OSTI ID:324917

Gutowski, M ^[1]

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1. Materials Sciences Department, Pacific Northwest National Laboratory, Richland, Washington 99352 (United States)

The potential energy curve for Na{sub 2} in the a{sup 3}{Sigma}{sub u}{sup +} state is characterized by the R{sub e} and D{sub e} parameters which are found to be equal to 5.192 {Angstrom} and 177.7 cm{sup {minus}1}, respectively, at the coupled cluster level of theory with single, double, and noniterative triple excitations. It is argued that the theoretical value of R{sub e} may be more accurate than that extracted from the experimental data [Friedman-Hill and Field, J. Chem. Phys. {bold 96}, 2444 (1992)]. {copyright} {ital 1999 American Institute of Physics.} thinsp

• OSTI ID: 324917
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 10 Vol. 110; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

66 PHYSICS
ELECTRONIC STRUCTURE
INTERATOMIC FORCES
POTENTIAL ENERGY
POTENTIALS
SODIUM
SPIN