The predicted infrared spectrum of the hyperberyllium molecule BeOBe in its X˜1 and a˜3 electronic states

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DOIResolve DOI: http://doi.org/10.1016/j.jms.2010.06.008
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TypeArticle
Journal titleJournal of Molecular Spectroscopy
ISSN0022-2852
Volume263
Issue1
Pages2126; # of pages: 6
SubjectBeOBe; Ab initio 3D potential energy surfaces; Rovibrational spectra
AbstractHypermetallation is a concept that applies to molecules having metal stoichiometries that exceed normal valence, and BeOBe is just one example of such a molecule. Previous ab initio calculations and spectroscopic studies have shown that BeOBe has a linear 1Rþg ground electronic state and a very low lying 3Rþu first excited electronic state. As the gas phase infrared spectrum of this molecule is unknown, we simulate such absorption spectra for both of these electronic states. To this end, we calculate the three-dimensional potential energy surfaces and the electric dipole moment surfaces of each of the two states using a multireference configuration interaction (MRCISD) approach based on full-valence complete active space self-consistent field (FV-CASSCF) wavefunctions. This is followed by variational MORBID calculations, using our potential energy and dipole moment surfaces, in order to determine rovibrational term values and to simulate the infrared absorption spectrum of both the singlet and triplet states. We also calculate the dipole polarizability for both states at their equilibrium geometry, as this is of interest for probing the molecule in future beam deflection experiments.
Publication date
LanguageEnglish
AffiliationNational Research Council Canada; NRC Steacie Institute for Molecular Sciences
Peer reviewedYes
NPARC number17653037
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Record identifierb25d9568-9474-4c9b-9a83-c1e06e154cbd
Record created2011-03-31
Record modified2016-05-09
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