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Full-Text Articles in Chemistry
Theoretical Spectra And Energetics For C-C3hc2h, L-C5h2, And Bipyramidal D3h C5h2, Alexandria G. Watrous, Brent R. Westbrook, Ryan C. Fortenberry
Theoretical Spectra And Energetics For C-C3hc2h, L-C5h2, And Bipyramidal D3h C5h2, Alexandria G. Watrous, Brent R. Westbrook, Ryan C. Fortenberry
Faculty and Student Publications
The recent astronomical detection of c-C3HC2H and l-C5H2 has led to increased interest in C5H2 isomers and their relative stability. The present work provides the first complete list of anharmonic vibrational spectral data with infrared intensities for three such isomers as well as including the first set of rotational data for the bipyramidal C5H2 isomer allowing for these molecules to serve as potential tracers of interstellar carbon. All three isomers have fundamental vibrational frequencies with at least one notably intense fundamental frequency. The l-C5H2 isomer has, by far, the highest intensities out of the three isomers at 2076.3 cm−1 (738 …
Spectral Signatures Of Hydrogen Thioperoxide (Hosh) And Hydrogen Persulfide (Hssh): Possible Molecular Sulfur Sinks In The Dense Ism, Charles Z. Palmer, Ryan C. Fortenberry, Joseph S. Francisco
Spectral Signatures Of Hydrogen Thioperoxide (Hosh) And Hydrogen Persulfide (Hssh): Possible Molecular Sulfur Sinks In The Dense Ism, Charles Z. Palmer, Ryan C. Fortenberry, Joseph S. Francisco
Faculty and Student Publications
For decades, sulfur has remained underdetected in molecular form within the dense interstellar medium (ISM), and somewhere a molecular sulfur sink exists where it may be hiding. With the discovery of hydrogen peroxide (HOOH) in the ISM in 2011, a natural starting point may be found in sulfur-bearing analogs that are chemically similar to HOOH: hydrogen thioperoxide (HOSH) and hydrogen persulfide (HSSH). The present theoretical study couples the accuracy in the anharmonic fundamental vibrational frequencies from the explicitly correlated coupled cluster theory with the accurate rotational constants provided by canonical high-level coupled cluster theory to produce rovibrational spectra for use …