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Ab initio interaction and spectral properties of CO+–He

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Abstract

In this contribution, ab initio methods have been used to study the open-shell CO+–He van der Waals (vdW) complex in both the ground and the first Π excited electronic state. Calculations were performed at the UCCSD(T) level of theory in the framework of the supermolecule approach using the cc-pVTZ basis set complemented with a set of standard bond functions in the middle of the vdW bond. Calculations predict a most-stable equilibrium conformation with β e=45°, R e =2.85 Å and D e =275 cm−1 for the ground CO+(X2Σ)–He(1S) state and β e=90°, R e =2.70 Å and D e =218 cm−1 for the excited CO +(A2Π)–He(1S) state. The dipole moment μ and independent components of the field polarizability α of the CO +–He vdW complex have been studied at the calculated equilibrium geometry of these states. The vertical excitation energies from the ground CO+(X 2Σ)–He(1S) to the excited CO+(A2Π)–He (1S) electronic state and corresponding shifts in the fluorescent spectrum with respect to the isolated CO+ molecule are also presented

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Authors and Affiliations

  1. Departamento de Química, Universidad Simón Bolívar, Apdo 89000, Caracas, 1080A, Venezuela

    Mary C. Salazar, Indira Lugo & Antonio J. Hernández

  2. Department of Chemistry and Biochemistry, Baylor University, Waco, TX, 76798, USA

    Carlos Manzanares I

Authors
  1. Mary C. Salazar
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  2. Indira Lugo
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  3. Antonio J. Hernández
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  4. Carlos Manzanares I
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Correspondence to Mary C. Salazar.

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Salazar, M.C., Lugo, I., Hernández, A.J. et al. Ab initio interaction and spectral properties of CO+–He. Theor Chem Acc 115, 246–252 (2006). https://doi.org/10.1007/s00214-005-0009-9

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  • DOI: https://doi.org/10.1007/s00214-005-0009-9

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