3 years ago

The extended Hulburt–Hirschfelder-long-range oscillator model for direct-potential-fit analysis

The extended Hulburt–Hirschfelder-long-range oscillator model for direct-potential-fit analysis
Photos G. Hajigeorgiou
In the present work, an extended Hulburt–Hirschfelder oscillator model is proposed as a means of simplifying potential energy functions for direct-potential-fit analyses. The new potential energy function is joined smoothly to the long-range inverse-power dispersion energy expression. The new model is employed in direct-potential-fits using spectroscopic line positions that involve the ground electronic states of the principal isotopologues of hydrogen iodide and carbon monoxide, and the ground and first singlet-sigma excited states of hydrogen fluoride and hydrogen chloride. The present methodology is found to lead to compact, flexible, and robust representations for the potential energy that compare favorably with the results of past work where more complicated models were employed. The direct reduction of diatomic high-resolution spectroscopic line positions to the potential energy function and a Born–Oppenheimer breakdown radial function are the main theme of this work. Over the years, the complexity of potential energy functions for such systems has increased unsustainably. The introduction of a flexible yet simple model for the diatomic potential energy, based on the original function of Hulburt and Hirschfelder, is an attempt to overcome this issue.

Publisher URL: http://onlinelibrary.wiley.com/resolve/doi

DOI: 10.1002/qua.25498

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