New potential energy surfaces for the X and à states of CH₂⁺

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DOIResolve DOI: http://doi.org/10.1080/00268970701344534
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TypeArticle
Journal titleMolecular Physics
Volume105
Issue10
Pages13691376; # of pages: 8
AbstractWe report new ab initio calculations of the three-dimensional potential energy surfaces for the Renner-effect coupled X²A₁ ground electronic state and òB₁ first excited electronic state of the CH₂⁺ molecule. We also make an ab initio calculation of the spin-orbit coupling surface Aso(r₁₂, r₃₂, ρ) between these states. Using these ab initio surfaces in our computer program RENNER, we calculate term values and absorption line intensities, and compare with recently observed high resolution spectra. Adjusting two parameters in the potential surfaces we are able to achieve satisfactory agreement with the experimental results except for those that involve the à state (v₂linear = 8, l = 1) vibronic level. The implication of this disagreement is discussed.
Publication date
LanguageEnglish
AffiliationNational Research Council Canada; NRC Steacie Institute for Molecular Sciences
Peer reviewedNo
NPARC number12338588
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Record identifier7a6e7a23-cc70-461d-b4eb-43b800269b3a
Record created2009-09-10
Record modified2016-05-09
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