Spectroscopic constants of the X 2S1 and A 2P states of SrAr from first principles: Comparison with experiment
نویسندگان
چکیده
We present the first nonempirically calculated spectroscopic constants for the recently observed @J. Chem. Phys. 105, 2167 ~1996!# ground (X S) and excited (A P) states of SrAr. Our best results yield De5694 cm , Re53.662 Å, and ve538.7 cm 21 for the ground and De 51967 cm, Re53.169 Å, and ve599.1 cm 21 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, DRe , 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. © 1998 American Institute of Physics. @S0021-9606~98!01301-4#
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تاریخ انتشار 1997