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Spectroscopic constants of the X(2)Sigma(+) and A(2)Pi States of Sr+Ar from first Principles: Comparison with Experiment

Journal Article · · Journal of Chemical Physics
DOI:https://doi.org/10.1063/1.475363· OSTI ID:1543450
 [1];  [2];  [2];  [2]
  1. BATTELLE (PACIFIC NW LAB)
  2. Institute of Electronic Structure and Laser Foundation for Research and Technology
+ Show Author Affiliations
We present the first nonempirically calculated spectroscopic constants for the recently observed [J. Chem. Phys. 105, 2167 (1996)] ground (X?2S+) and excited (A?2?) states of Sr+Ar. Our best results yield De=694?cm-1, Re=3.662?Å, and ?e=38.7?cm-1 for the ground and De=1967?cm-1, Re=3.169?Å, and ?e=99.1?cm-1 for the excited state. The calculated De’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%. The equilibrium separations (Re’s) for the two states have not been experimentally determined, however our results accurately reproduce the estimated shift, ?Re, 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.
Research Organization:
Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)
Sponsoring Organization:
USDOE
DOE Contract Number:
AC05-76RL01830
OSTI ID:
1543450
Report Number(s):
PNNL-SA-29014
Journal Information:
Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 1 Vol. 108
Country of Publication:
United States
Language:
English

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