Spectroscopy and MRCI calculations on CrF and CrCl

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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 B  6 Π–X  6 Σ + B 6Π–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 B 0 =0.1615 cm −1 B0=0.1615 cm−1 and a spin–orbit parameter of A 0 =51 cm −1 A0=51 cm−1 have been estimated for the B  6 Π B 6Π state. Improved values for the γ and λ parameters of the X  6 Σ + 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 D  6 Π. D 6Π. A number of transitions in the dispersed fluorescence spectra are believed to involve the hitherto unknown C  6 Δ C 6Δ 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 λ e λe of the X  6 Σ + X 6Σ+ground states are due mainly to interactions with the B  6 Π B 6Π states.
Publication date
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 modified2017-03-23
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