Spin--orbit configuration-interaction study of valence and Rydberg states of LiBe

Journal Article · Sun Mar 01 04:00:00 EST 1992 · Journal of Chemical Physics; (United States)

DOI:https://doi.org/10.1063/1.461880· OSTI ID:7234534

Marino, M M; Ermler, W C ^[1]; Kern, C W; Bondybey, V E ^[2]

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1. Department of Chemistry, The Ohio State University, Columbus, Ohio 43210 (United States) Molecular Science Research Center, Pacific Northwest Laboratory, Richland, Washington 99352 (United States)
2. Department of Chemistry, The Ohio State University, Columbus, Ohio 43210 (United States)

{ital Ab} {ital initio} spin--orbit full configuration-interaction calculations in the context of relativistic effective core potentials are reported for the weakly bound metal dimer LiBe, a three-valence-electron system. The effects of basis set on the energies of valence and Rydberg states of the cluster are discussed, as are the effects of configuration space selection on the energy of the latter states. Results at the dissociative limit are compared to the experimental atomic spectra. Potential-energy curves and spectroscopic constants are presented for the ground state and fourteen excited states, which includes the Li and Be 2{ital p} valence states, the Li 3{ital s}, 3{ital p}, 3{ital d}, and 4{ital s} Rydberg states, as well as three low-lying states of the molecular cation.

• DOE Contract Number: AC06-76RL01830
• OSTI ID: 7234534
• Journal Information: Journal of Chemical Physics; (United States), Journal Name: Journal of Chemical Physics; (United States) Vol. 96:5; ISSN JCPSA; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

664100* -- Theory of Electronic Structure of Atoms & Molecules-- (1992-)
74 ATOMIC AND MOLECULAR PHYSICS
ALKALI METAL COMPOUNDS
ALKALINE EARTH METAL COMPOUNDS
BERYLLIUM COMPOUNDS
CATIONS
CHARGED PARTICLES
CONFIGURATION INTERACTION
COUPLING
D STATES
DIMERS
DISSOCIATION
ENERGY
ENERGY LEVELS
ENERGY RANGE
EXCITED STATES
GROUND STATES
INTERMEDIATE COUPLING
IONS
L-S COUPLING
LITHIUM COMPOUNDS
MOLECULAR IONS
P STATES
POTENTIAL ENERGY
POTENTIALS
RELATIVISTIC RANGE
RYDBERG STATES
S STATES
VALENCE