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Title:NEW WAYS OF TREATING DATA FOR DIATOMIC MOLECULE 'SHELF' AND DOUBLE-MINIMUM STATES
Author(s):Khanna, Shirin
Contributor(s):Tellinghuisen, Joel; Pashov, Asen; Tao, Jason; Le Roy, Robert J.
Subject(s):Small molecules
Abstract:Electronic states whose potential energy functions have 'shelf' or double-minimum shapes have always presented special challenges because, as functions of vibrational quantum number,_x000d_ the vibrational energies/spacings and inertial rotational constants either have an abrupt change of character with discontinuous slope, or past a given point, become completely chaotic. The present work shows that a `traditional' methodology developed for deep `regular' single-well potentials can also provide accurate `parameter-fit' descriptions of the $v$-dependence of the vibrational energies and rotational constants of shelf-state potentials that allow a conventional RKR calculation of their Potential energy functions. It is also shown that a merging of Pashov's uniquely flexible 'spline point-wise' potential function representation with Le Roy's `Morse/Long-Range' (MLR) analytic functional form which automatically incorporates the correct theoretically known long-range form, yields an analytic function that incorporates most of the advantages_x000d_ of both approaches. An illustrative application of this method to data to a double-minimum state of Na$_2$ will be described.
Issue Date:6/19/2017
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:APS
Genre:CONFERENCE PAPER/PRESENTATION
Type:Text
Language:English
URI:http://hdl.handle.net/2142/96946
DOI:10.15278/isms.2017.MH02
Date Available in IDEALS:2017-07-27


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