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Royal Society of Chemistry, Physical Chemistry Chemical Physics, 5(4), p. 708-715

DOI: 10.1039/b107282j

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Theoretical calculation of rovibronic energy levels and anharmonic resonances in the ground X 2Π state of HCP+ and DCP+Electronic supplementary information (ESI) available: Expansion coefficients of the PESs (Table). See http://www.rsc.org/suppdata/cp/b1/b107282j/

Journal article published in 2002 by Malgorzata Biczysko ORCID, Riccardo Tarroni
This paper is available in a repository.
This paper is available in a repository.

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Abstract

The spin-rovibronic levels of the HCP+ radical cation and its deuteriated isotopomer in the ground X (2)Pi state have been studied using high-level ab initio methods followed by variational calculations on the computed potential energy surfaces. All experimental levels are reproduced within 8 cm(-1) and predictions of the rovibronic levels (Kless than or equal to3) for energies up to 4500 cm(-1) for HCP+ and 4000 cm-1 for DCP+ are provided. Anharmonic resonances are analyzed in detail and found to be more complex than previously thought.