Accurate, Analytic, Empirical Potentials And Born-oppenheimer Breakdown Functions For The X(11σ)-states Of Beh, Bed, And Bet

Dattani, Nikesh S.

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https://hdl.handle.net/2142/50981 Copy

Description

Title

Accurate, Analytic, Empirical Potentials And Born-oppenheimer Breakdown Functions For The X(11σ)-states Of Beh, Bed, And Bet

Author(s)

Dattani, Nikesh S.

Contributor(s)

Welsh, Staszek

Issue Date

2014-06-20

Keyword(s)

Mini-symposium: Astronomical Molecular Spectroscopy in the Age of ALMA

Abstract

Being the simplest neutral open shell molecule, BeH is a very important benchmark system for \textit{ab initio} calculations. However, the most accurate empirical potentials and Born-Oppenheimer breakdown (BOB) functions for this system are nearly a decade old and are not reliable in the long-range region. Particularly, the uncertainties in their dissociation energies were about $\pm$200 cm$^{-1}$, and even the number of vibrational levels predicted was at the time very questionable, meaning that no good benchmark exists for \textit{ab initio} calculations on neutral open shell molecules. We build new empirical potentials for BeH, BeD, and BeT that are much more reliable in the long-range. Being the second lightest heteronuclear molecule with a stable ground electronic state, BeH is also very important for the study of isotope effects, such as BOB. We extensively study isotope effects in this system, and we show that the empirical BOB functions fitted from the data of any two isotopologues, is sufficient to predict crucial properties of the third isotopologue.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

English

Permalink

http://hdl.handle.net/2142/50981

DOI

https://doi.org/10.15278/isms.2014.FA03

Copyright and License Information

Copyright 2014 by the authors. Licensed under a Creative Commons Attribution 4.0 International License. http://creativecommons.org/licenses/by/4.0/

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