Theoretical calculation of rovibronic energy levels and anharmonic resonances in the ground X 2Π state of HCP+ and DCP+

文献情報

出版日 2002-01-31

DOI 10.1039/B107282J

インパクトファクター 3.676

著者

Małgorzata Biczysko, Riccardo Tarroni

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要旨

The spin–rovibronic levels of the HCP+ radical cation and its deuteriated isotopomer in the ground X 2Π 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 (K ≤ 3) 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.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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