FIT POINT-WISE AB INITIO CALCULATION POTENTIAL ENERGIES TO A MULTI-DIMENSION MORSE/LONG-RANGE MODEL
Yu Ren Zhai, Robert Le Roy, Hui Li · 2016
\\begin{wrapfigure}{r}{0pt} \\includegraphics[scale=0.35]{mdmlr.eps} \\end{wrapfigure} A potential energy surface (PES) is a fundamental tool and source of understanding for theoretical spectroscopy and for dynamical simulations. Making correct assignments for high-resolution rovibrational spectra of floppy polyatomic and van der Waals molecules often relies heavily on predictions generated from a high quality {\\it ab initio} potential energy surface. Moreover, having an effective analytic model to represent such surfaces can be as important as the {\\it ab initio} results themselves. For the one-dimensional potentials of diatomic molecules, the most successful such model to date is arguably the ``Morse/Long-Range'' (MLR) function developed by R.~J. Le~Roy and coworkers.\\footnote{{\\it Mol. Phys.} {\\bf 105}, 663 (2007)