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State-of-the-art computation of the rotational and IR spectra of the methyl-cyclopropyl cation: Hints on its detection in space

Abstract

Recent measurements by Cassini Ion Neutral Mass Spectrometer demonstrated the presence of numerous carbocations in Titan's upper atmosphere. In [Ali et al., Planet. Space Sci., 2013, 87, 96], an analysis of these measurements revealed the formation of the three-membered cyclopropenyl cation and its methyl derivatives. As a starting point of a future coordinated effort of laboratory experiments, quantum-chemical calculations, and astronomical observations, in the present work the molecular structure and spectroscopic properties of the methyl-cyclopropenyl cation have been investigated by means of state-of-the-art computational approaches in order to simulate its rotational and infrared spectra. Rotational parameters have been predicted with an expected accuracy better than 0.5% for rotational constants and on the order of 1-2% for centrifugal-distortion terms. As for the infrared spectrum, despite the challenge of a large amplitude motion, fundamental transitions have been computed to a good accuracy, i.e., the uncertainties are expected to be smaller than 5-10 wavenumbers.

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Publication details

The article was received on 20 Jul 2018, accepted on 07 Aug 2018 and first published on 07 Aug 2018


Article type: Paper
DOI: 10.1039/C8CP04629H
Citation: Phys. Chem. Chem. Phys., 2018, Accepted Manuscript
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    State-of-the-art computation of the rotational and IR spectra of the methyl-cyclopropyl cation: Hints on its detection in space

    C. Puzzarini, N. Tasinato, J. Bloino, L. Spada and V. Barone, Phys. Chem. Chem. Phys., 2018, Accepted Manuscript , DOI: 10.1039/C8CP04629H

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