Spectroscopic constants of the X{sup 2}{Sigma}{sup +} and A{sup 2}{Pi} states of Sr{sup +}Ar from first principles: Comparison with experiment

Journal Article · Wed Dec 31 23:00:00 EST 1997 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.475363· OSTI ID:565669

Xantheas, S S ^[1]; Fanourgakis, G S; Farantos, S C; Velegrakis, M ^[2]

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1. Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, P.O. Box 999, MS K1-96, Richland, Washington 99352 (United States)
2. Institute of Electronic Structure and Laser, Foundation for Research and Technology-Hellas, P.O. Box 1527, 711 10 Heraklion (Greece)

We present the first nonempirically calculated spectroscopic constants for the recently observed [J. Chem. Phys. {bold 105}, 2167 (1996)] ground (X{sup 2}{Sigma}{sup +}) and excited (A{sup 2}{Pi}) states of Sr{sup +}Ar. Our best results yield D{sub e}=694cm{sup {minus}1}, R{sub e}=3.662{Angstrom}, and {omega}{sub e}=38.7cm{sup {minus}1} for the ground and D{sub e}=1967cm{sup {minus}1}, R{sub e}=3.169{Angstrom}, and {omega}{sub e}=99.1cm{sup {minus}1} for the excited state. The calculated D{sub e}{close_quote}s are within the error bars of the experimentally determined one for the ground state favoring the low end and underestimate the corresponding one for the excited state by about 7{percent}. The equilibrium separations (R{sub e}{close_quote}s) for the two states have not been experimentally determined, however our results accurately reproduce the estimated shift, {Delta}R{sub e}, between the two states. The interaction is mainly electrostatic for the ground state for which the contribution of dynamic electron correlation was found to be more important than for the excited state. {copyright} {ital 1998 American Institute of Physics.}

• OSTI ID: 565669
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 1 Vol. 108; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

66 PHYSICS
ARGON COMPLEXES
ATOMIC CLUSTERS
DISSOCIATION ENERGY
ELECTRON CORRELATION
ELECTRONIC STRUCTURE
EXCITED STATES
MOLECULAR STRUCTURE
STRONTIUM COMPLEXES