Vibronic structure in triatomic molecules: The hydrocarbon flame bands of the formyl radical (HCO). A theoretical study

A theoretical study of the vibrational structure of the X̃ 2A′ ground and B̃ 2A′ excited states of the formyl radical, HCO, and its deuterated form, DCO, has been performed. The potential energy surfaces have been computed by means of a multiconfigurational perturbative method, CASPT2. The computed...

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Bibliographic Details
Published in:The Journal of chemical physics 1998-05, Vol.108 (17), p.7202-7216
Main Authors: Serrano-Andrés, Luis, Forsberg, Niclas, Malmqvist, Per-Åke
Format: Article
Language:English
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Summary:A theoretical study of the vibrational structure of the X̃ 2A′ ground and B̃ 2A′ excited states of the formyl radical, HCO, and its deuterated form, DCO, has been performed. The potential energy surfaces have been computed by means of a multiconfigurational perturbative method, CASPT2. The computed geometries and the harmonic and anharmonic frequencies are successfully compared to the available experimental information. The vibrational intensities of the transition B̃ 2A′↔X̃ 2A′ have been computed both for absorption and emission. The results lead to accurate determinations of several structural parameters and some reassignments of the vibrational transitions of the so-called hydrocarbon flame bands of the formyl radical.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.476138