New ways of treating data for diatomic molecule 'shelf' and double-minimum states

Khanna, Shirin

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https://hdl.handle.net/2142/96946 Copy

Description

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.

Issue Date

2017-06-19

Keyword(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.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

eng

Permalink

http://hdl.handle.net/2142/96946

DOI

https://doi.org/10.15278/isms.2017.MH02

Copyright and License Information

Copyright 2017 Shirin Khanna

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