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 Title: Fit point-wise ab initio calculation potential energies to a multi-dimension morse/long-range model Author(s): Zhai, Yu Contributor(s): Le Roy, Robert J.; Li, Hui Subject(s): Spectroscopy of Large Amplitude Motions Abstract: 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. Issue Date: 2016-06-20 Publisher: International Symposium on Molecular Spectroscopy Genre: Conference Paper/Presentation Type: Text Language: En URI: http://hdl.handle.net/2142/91111 Rights Information: Copyright 2016 by the authors Date Available in IDEALS: 2016-08-22
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