A Theoretical Search For An Electronic Spectrum Of The He-beo Complex

Gardner, Adrian

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https://hdl.handle.net/2142/51176 Copy

Description

Title

A Theoretical Search For An Electronic Spectrum Of The He-beo Complex

Author(s)

Gardner, Adrian

Contributor(s)

Heaven, Michael

Issue Date

2014-06-20

Keyword(s)

Clusters/Complexes

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.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

English

Permalink

http://hdl.handle.net/2142/51176

DOI

https://doi.org/10.15278/isms.2014.FB02

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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