Ab initio interaction and spectral properties of CO+–He
| Autor: | Carlos Manzanares I, Indira Lugo, Antonio J. Hernández, Mary C. Salazar |
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| Rok vydání: | 2006 |
| Předmět: | |
| Zdroj: | Theoretical Chemistry Accounts. 115:246-252 |
| ISSN: | 1432-2234 1432-881X |
| DOI: | 10.1007/s00214-005-0009-9 |
| Popis: | 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 A and D e =275 cm−1 for the ground CO+(X2Σ)–He(1S) state and β e=90°, R e =2.70 A 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 |
| Databáze: | OpenAIRE |
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