On the equilibrium structures of the complexes H2C3H+ center dot Ar and c-C3H3+ center dot Ar: Results of explicitly correlated coupled cluster calculations
2011 | journal article. A publication of Göttingen
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On the equilibrium structures of the complexes H2C3H+ center dot Ar and c-C3H3+ center dot Ar: Results of explicitly correlated coupled cluster calculations
Botschwina, P. & Oswald, R. B. (2011)
The Journal of Chemical Physics, 134(4) art. 044305. DOI: https://doi.org/10.1063/1.3525466
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- Authors
- Botschwina, Peter; Oswald, Rainer B.
- Abstract
- Explicitly correlated coupled cluster theory at the CCSD(T)-F12x (x = a, b) level [T. B. Adler et al., J. Chem. Phys. 127, 221106 (2007)] has been employed in a study of the potential energy surfaces for the complexes H2C3H+ center dot Ar and c-C3H3+ center dot Ar. For the former complex, a pronounced minimum with C-s symmetry was found (D-e approximate to 780 cm(-1)), well below the local "H-bound" minimum with C-2 nu symmetry (D-e approximate to 585 cm(-1)). The absorption at 3238 cm(-1) found in the recent infrared photodissociation spectra [A. M. Ricks et al., J. Chem. Phys. 132, 051101 (2010)] is, thus, interpreted as an essentially free acetylenic CH stretching vibration of the propargyl cation. A global minimum of C-s symmetry was also obtained for c-C3H3+ (D-e approximate to 580 cm(-1)), but the energy difference with respect to the local C-2 nu minimum is only 54 cm(-1). (C) 2011 American Institute of Physics. [doi:10.1063/1.3525466]
- Issue Date
- 2011
- Status
- published
- Publisher
- Amer Inst Physics
- Journal
- The Journal of Chemical Physics
- ISSN
- 0021-9606
- Sponsor
- Fonds der Chemischen Industrie