Potential energy curve for the ground state of SrH
کد مقاله : 1386-PHYSCHEM20
احسان قاضی زاده *، علیرضا شایسته
دانشگاه تهران
چکیده مقاله:
Vibration-rotation and pure rotational data in the X2Σ+ ground state of SrH and SrD were used in the quantum-mechanical direct-potential-fit (DPF) analysis to determine an analytic potential energy function for the X2Σ+ ground state of SrH, and a radial correction function for the SrD isotopologue. The potential energy function for the X2Σ+ state reproduces all the observed energy levels of SrH and SrD within their experimental uncertainties. In addition, it follows the ab initio potential very closely outside the data region, and has the theoretical long-range behavior near the asymptote.Spectroscopic studies on SrH molecule began in the 1930s [1] and so far, the X2Σ+ ground state as well as some excited states, i.e. the A2Π, B2Σ+ and C2Σ+ states, have been investigated [2−5].
کلیدواژه ها:
Multi-reference configuration interaction, Potential energy curve, Direct-Potential-Fit analysis
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