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

The Journal of Chemical Physics
C Eric CottonAlexander O Mitrushchenkov

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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Citations

Mar 1, 2013·The Journal of Chemical Physics·C Eric CottonAlexander O Mitrushchenkov
Jul 5, 2013·The Journal of Chemical Physics·C Eric CottonWilliam Klemperer
Aug 25, 2015·The Journal of Chemical Physics·Ryan C FortenberryJoseph S Francisco
Sep 20, 2016·The Journal of Physical Chemistry. a·Ryan C FortenberryJoseph S Francisco
Jul 17, 2014·Physical Chemistry Chemical Physics : PCCP·Samiyara Begum, Ranga Subramanian
Sep 26, 2017·Physical Chemistry Chemical Physics : PCCP·Samiyara Begum, Ranga Subramanian
Sep 3, 2020·The Journal of Chemical Physics·Daniel LeichtMichael A Duncan
Jul 6, 2019·The Journal of Chemical Physics·Ankit Pandey, Bill Poirier

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