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Title:A Theoretical Search For An Electronic Spectrum Of The He-beo Complex
Author(s):Gardner, Adrian
Contributor(s):Heaven, Michael
Abstract:The surprisingly high dissociation energy of the He-Be bond in the He-BeO complex was first reported 25 years ago.\footnote{W. Koch, J. R. Collins and G. Frenking, \textit{Chem. Phys. Lett.} 1986, \textbf{132} 330-333.} Following which, a number of theoretical studies have investigated similar closed shell helium containing complexes. However, despite these investigations, a complex containing a strong He-X bond has thus far eluded experimental detection. In this work, potential energy surfaces of electronically excited states of the He-BeO complex have been calculated employing high level CASSCF+MRCI+Q methodologies and utilizing extended basis sets. Several excited states show strong interactions between helium and BeO lying in Franck-Condon accessible windows of electronic transitions arising from the vibrationless electronic ground state. It is hoped that the conclusions of this study will result in the observation an electronic spectrum of this long hypothesized strongly bound complex in the near future.
Issue Date:2014-06-20
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:Gardner, A.; Heaven, M. A THEORETICAL SEARCH FOR AN ELECTRONIC SPECTRUM OF THE He-BeO COMPLEX. Proceedings of the International Symposium on Molecular Spectroscopy, Urbana, IL, June 16-21, 2014. DOI: 10.15278/isms.2014.FB02
Genre:Conference Paper / Presentation
Rights Information:Copyright 2014 by the authors. Licensed under a Creative Commons Attribution 4.0 International License.
Date Available in IDEALS:2014-09-17

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