Ab initio potential energy curves for the low-lying electronic states of the argon excimer

Journal Article · Thu Dec 15 04:00:00 EST 1983 · J. Chem. Phys.; (United States)

DOI:https://doi.org/10.1063/1.445796· OSTI ID:5457105

Yates, J H; Ermler, W C; Winter, N W; Christiansen, P A; Lee, Y S; Pitzer, K S

Configuration interaction calculations are reported for the potential energy curves of the argon excimer that arise due to excitation to the 4s and 4p Rydberg molecular orbitals. Effective core potentials were employed to replace the core electrons of the Ar atoms thereby reducing the computational procedure to one for a 16 valence system. Potential energy curves for three excimer states of each of the symmetries /sup 1/..sigma../sup +//sub g/, /sup 1/..sigma../sup +//sub u/, /sup 3/..sigma../sup +//sub g/, /sup 3/..sigma../sup +//sub u/, /sup 1/Pi/sub u/, /sup 3/Pi/sub u/, /sup 1/Pi/sub g/, and /sup 3/Pi/sub g/ are reported and compared with those previously computed. Spectroscopic constants and curve maxima are reported where appropriate.

• Research Organization: Department of Chemistry and Chemical Engineering, Stevens Institute of Technology, Hoboken, New Jersey 07030
• OSTI ID: 5457105
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 79:12; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

42 ENGINEERING
420300 -- Engineering-- Lasers-- (-1989)
640305* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Theory-- (-1987)
74 ATOMIC AND MOLECULAR PHYSICS
ARGON
ELECTRONIC STRUCTURE
ELEMENTS
ENERGY LEVELS
EXCITED STATES
FLUIDS
GAS LASERS
GASES
KINETICS
LASERS
NONMETALS
RARE GASES
RYDBERG STATES