Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 118, Issue 34, Pages 7034-7043Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp506441g
Keywords
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Funding
- Georgia Southern University
- NASA
- National Science Foundation (NSF) [CHE-1058420]
- NSF Multi-User Chemistry Research Instrumentation and Facility (CRIF:MU) Award [CHE-0741927]
- NASA [12-APRA12-0107]
- NASA/SETI Institute [NNX12AG96A]
- NASA's Laboratory Astrophysics Carbon in the Galaxy Consortium Grant [NNH10ZDA001N]
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [1058420] Funding Source: National Science Foundation
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Protonated acetylene, C2H3+, is among the simplest carbocations. Comprehensive experimental or highly accurate computational spectroscopic data is lacking for this system due to its inherent complexities. Utilizing state-of-the-art quartic force fields (QFFs), the spectroscopic constants and fundamental vibrational frequencies are provided in this work for the nonclassical, bridged, cyclic global minimum. The rotational constants match experiment to better than 0.1%, and the computed nu(2) antisymmetric HCCH stretch is less than 3.0 cm(-1) different from experiment. Hence, the rovibrational spectroscopic data provided herein for c-C2H3+ and its deuterated isotopologues enrich the chemical understanding of this system. Unfortunately, the same rovibrational spectroscopic data is not as trustworthy for the classical, linear form of protonated acetylene due to the shallow well in which it resides on the potential energy surface. However, spectroscopic data are provided for this isomer in the Supporting Information to enhance future studies.
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