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Structural and spectroscopic study of the van der Waals complex of CO with HCO(+) and the isoelectronic complex of CS with HCS(+)

Abstract : This work reports the results of high level ab initio calculations of the OC-HCO(+) complex and the SC-HCS(+) complex and their hydrogen migration transition states. Geometry optimizations are performed at the CCSD(T)∕aug-cc-pV5Z level of theory. Subsequent frequency calculations are carried out at the CCSD(T)∕aug-cc-pVQZ level of theory. Additional geometry optimizations and harmonic frequency calculations for all the species involved in this study have been done with the explicitly correlated CCSD(T)-F12 method with the aug-cc-pVTZ and VTZ-F12 basis set. The geometries, rotational constants, harmonic vibrational frequencies, and energetics of the species involved in the complex are reported. These methods result in accurate computational predictions that have mean deviations for bond lengths, rotational constants, and vibrational frequencies of 0.001 Å, 163 MHz, and 46 cm(-1), respectively. These results provide essential spectroscopic properties for the complexes that can facilitate both laboratory and interstellar observations, and they also provide a comparison between oxygen and sulfur complex observability based on thermodynamic stability.
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https://hal-upec-upem.archives-ouvertes.fr/hal-00712858
Contributor : Roberto Linguerri <>
Submitted on : Thursday, June 28, 2012 - 1:53:20 PM
Last modification on : Friday, June 19, 2020 - 7:52:04 PM

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C. E. Cotton, J. S. Francisco, Roberto Linguerri, Alexander Mitrushchenkov. Structural and spectroscopic study of the van der Waals complex of CO with HCO(+) and the isoelectronic complex of CS with HCS(+). Journal of Chemical Physics, American Institute of Physics, 2012, 136 (18), pp.184307. ⟨hal-00712858⟩

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