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Full-Text Articles in Physical Sciences and Mathematics
High- Accuracy Quartic Force Field Calculations For The Spectroscopic Constants And Vibrational Frequencies Of 11A′ L-C3H-: A Possible Link To Lines Observed In The Horsehead Nebula Pdr, Ryan C. Fortenberry, Xinchuan Huang, T. D. Crawford, Timothy J. Lee
High- Accuracy Quartic Force Field Calculations For The Spectroscopic Constants And Vibrational Frequencies Of 11A′ L-C3H-: A Possible Link To Lines Observed In The Horsehead Nebula Pdr, Ryan C. Fortenberry, Xinchuan Huang, T. D. Crawford, Timothy J. Lee
Ryan C. Fortenberry
It has been shown that rotational lines observed in the Horsehead nebula photodissociation region (PDR) are probably not caused by l-C3H+, as was originally suggested. In the search for viable alternative candidate carriers, quartic force fields are employed here to provide highly accurate rotational constants, as well as fundamental vibrational frequencies, for another candidate carrier: 11 A' C3H–. The ab initio computed spectroscopic constants provided in this work are, compared to those necessary to define the observed lines, as accurate as the computed spectroscopic constants for many of the known interstellar …
Spectroscopic Constants And Vibrational Frequencies For L-C3H+ And Isotopologues From HighlyAccurate Quartic Force Fields: The Detection Of L-C3H+ In The Horsehead Nebula Pdr Questione, Xinchuan Huang, Ryan C. Fortenberry, Timothy J. Lee
Spectroscopic Constants And Vibrational Frequencies For L-C3H+ And Isotopologues From HighlyAccurate Quartic Force Fields: The Detection Of L-C3H+ In The Horsehead Nebula Pdr Questione, Xinchuan Huang, Ryan C. Fortenberry, Timothy J. Lee
Ryan C. Fortenberry
Very recently, molecular rotational transitions observed in the photon-dominated region of the Horsehead nebula have been attributed to l-C3H+. In an effort to corroborate this finding, we employed state-of-the-art and proven high-accuracy quantum chemical techniques to compute spectroscopic constants for this cation and its isotopologues. Even though the B rotational constant from the fit of the observed spectrum and our computations agree to within 20 MHz, a typical level of accuracy, the D rotational constant differs by more than 40%, while the H rotational constant differs by three orders of magnitude. With the likely errors in …
Singlet Excited States Of Anions With Higher Main Group Elements, Ryan C. Fortenberry
Singlet Excited States Of Anions With Higher Main Group Elements, Ryan C. Fortenberry
Ryan C. Fortenberry
Previous studies have shown that dipole-bound excited states exist for certain small anions. However, valence excited states have been reported for some closed-shell anions, but those with singlet valence excited states have, thus far, contained a single silicon atom. This work uses high-level coupled cluster theory previously shown to reproduce excited state energies to better than 0.1 eV compared with experiment in order to examine the electronic excited state properties of anions containing silicon and other higher main group atoms as well as their first row analogues. Of the 14 anions involved in this study, 9 possess bound excited states …