The Renner effect in triatomic molecules with application to CH₂⁺, MgNC and NH₂

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DOIResolve DOI: http://doi.org/10.1016/S1386-1425(01)00668-0
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TypeArticle
Journal titleSpectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
Volume58
Issue4
Pages763794; # of pages: 32
AbstractWe have developed a computational procedure, based on the variational method, for the calculation of the rovibronic energies of a triatomic molecule in an electronic state that become degenerate at the linear nuclear configuration. In such an electronic state the coupling caused by the electronic orbital angular momentum is very significant and it is called the Renner effect. We include it, and the effect of spin-orbit coupling, in our program. We have developed the procedure to the point where spectral line intensities can be calculated so that absorption and emission spectra can be simulated. In order to gain insight into the nature of the eigenfunctions, we have introduced and calculated the overall bending probability density function f(& rho;) of the states. By projecting the eigenfunctions onto the Born-Oppenheimer basis, we have determined the probability density functions f₊(& rho;) and f₋(& rho;) associated with the individual Born-Oppenheimer states & Phi;elec⁽⁻⁾ and & Phi;elec⁽⁺⁾. At a given temperature the Boltzmann averaged value of the f(& rho;) over all the eigenstates gives the bending probability distribution function F(& rho;), and this can be related to the result of a Coulomb Explosion Imaging (CEI) experiment. We review our work and apply it to the molecules CH₂⁺, MgNC and NH₂, all of which are of astrophysical interest.
Publication date
LanguageEnglish
AffiliationNational Research Council Canada; NRC Steacie Institute for Molecular Sciences
Peer reviewedNo
NPARC number12327729
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Record identifier8f24639c-9aab-45c6-b146-58124bd6fe6e
Record created2009-09-10
Record modified2016-05-09
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