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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
Rights Information:Copyright 2016 by the authors
Date Available in IDEALS:2016-08-22

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