Spectroscopy and MRCI calculations on CrF and CrCl

  1. Get@NRC: Spectroscopy and MRCI calculations on CrF and CrCl (Opens in a new window)
DOIResolve DOI: http://doi.org/10.1063/1.1367395
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Journal titleThe Journal Of Chemical Physics
Pages88558866; # of pages: 12
Subjectchromium compounds; configuration interactions; fluorescence; Fourier transform spectra; infrared spectra; rotational states
AbstractThe B⁶Π–X ⁶Σ⁺ band system of the CrCl radical has been recorded in thermal emission with FTS techniques in the region 6900–11 700 cm⁻¹, using a resolution of 0.025 cm⁻¹. An analysis of the (0,0) band of this system has been carried out. A rotational constant of B₀=0.1615 cm⁻¹ and a spin–orbit parameter of A₀=51 cm⁻¹ have been estimated for the B⁶Π state. Improved values for the γ and λ parameters of the X ⁶Σ⁺ground state have been obtained. MRCI calculations have been performed on CrF and CrCl and comparisons have been made with both experiments and DFT calculations [Bencheikh et al., J. Chem. Phys. 106, 6231 (1997)]. The calculations on CrF have provided valuable aids in the interpretations of the fluorescence excitation and dispersed fluorescence spectra of a state observed at 31 700 cm⁻¹. This state has now been assigned as D⁶Π. A number of transitions in the dispersed fluorescence spectra are believed to involve the hitherto unknown C⁶Δ state. Spin–orbit-configuration-interaction (SO-CI) calculations have been carried out on both CrF and CrCl. It is shown that the second-order spin–orbit parameters λe of the X ⁶Σ⁺ ground states are due mainly to interactions with the B ⁶Π states.>
Publication date
PublisherAIP Publishing LLC.
AffiliationNational Research Council Canada; NRC Steacie Institute for Molecular Sciences
Peer reviewedYes
NPARC number12338050
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Record identifierc8e49568-575b-4b96-b6e9-27d9766bad3b
Record created2009-09-10
Record modified2017-07-25
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