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Full-Text Articles in Physical Sciences and Mathematics
The Magnesium Isotopologues Of Mgh In The A2Π-X 2Σ+ System, Kenneth H. Hinkle, Lloyd Wallace, Ram S. Ram, Peter F. Bernath, Christopher Sneden, Sara Lucatello
The Magnesium Isotopologues Of Mgh In The A2Π-X 2Σ+ System, Kenneth H. Hinkle, Lloyd Wallace, Ram S. Ram, Peter F. Bernath, Christopher Sneden, Sara Lucatello
Chemistry & Biochemistry Faculty Publications
Using laboratory hollow cathode spectra we have identified lines of the less common magnesium isotopologues of MgH, 25MgH and 26MgH, in the A2Π-X2Σ+ system. Based on the previous analysis of 24MgH, molecular lines have been measured and molecular constants derived for 25MgH and 26MgH. Term values and linelists, in both wavenumber and wavelength units, are presented. The A2Π-X2Σ+ system of MgH is important for measuring the magnesium isotope ratios in stars. Examples of analysis using the new linelists to derive the Mg isotope ratio in …
Basecol2012: A Collisional Database Repository And Web Service Within The Virtual Atomic And Molecular Data Centre (Vamdc), M.-L Duberne, M. H. Alexander, Y. A. Ba, N. Balakrishnan, C. Balança, C. Ceccarelli, J. Cernicharo, F. Daniel, F. Dayou, M. Doronin, F. Dumouchel, A. Faure, N. Feautrier, D. R. Flower, A. Grosjean, P. Halvick, J. Kłos, F. Lique, G. C. Mcbane, S. Marinakis, N. Moreau, R. Moszynsk, D. A. Neufeld, E. Roueff, P Schilke, A. Spielfiedel, P. C. Stancil, T. Stoecklin, J. Tennyson, B. Yang, A.-M. Vasserot, L. Wiesenfeld
Basecol2012: A Collisional Database Repository And Web Service Within The Virtual Atomic And Molecular Data Centre (Vamdc), M.-L Duberne, M. H. Alexander, Y. A. Ba, N. Balakrishnan, C. Balança, C. Ceccarelli, J. Cernicharo, F. Daniel, F. Dayou, M. Doronin, F. Dumouchel, A. Faure, N. Feautrier, D. R. Flower, A. Grosjean, P. Halvick, J. Kłos, F. Lique, G. C. Mcbane, S. Marinakis, N. Moreau, R. Moszynsk, D. A. Neufeld, E. Roueff, P Schilke, A. Spielfiedel, P. C. Stancil, T. Stoecklin, J. Tennyson, B. Yang, A.-M. Vasserot, L. Wiesenfeld
Peer Reviewed Articles
The BASECOL2012 database is a repository of collisional data and a web service within the Virtual Atomic and Molecular Data Centre (VAMDC, http://www.vamdc.eu). It contains rate coefficients for the collisional excitation of rotational, ro-vibrational, vibrational, fine, and hyperfine levels of molecules by atoms, molecules, and electrons, as well as fine-structure excitation of some atoms that are relevant to interstellar and circumstellar astrophysical applications. Submissions of new published collisional rate coefficients sets are welcome, and they will be critically evaluated before inclusion in the database. In addition, BASECOL2012 provides spectroscopic data queried dynamically from various spectroscopic databases using the VAMDC technology. …
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 …
Theoretical Electronic And Rovibrational Studies For Anions Of Interest To The Dibs, Ryan C. Fortenberry
Theoretical Electronic And Rovibrational Studies For Anions Of Interest To The Dibs, Ryan C. Fortenberry
Ryan C. Fortenberry
The dipole-bound excited state of the methylene nitrile anion (CH2CN−) has been suggested as a candidate carrier for a diffuse interstellar band (DIB) at 803.8 nm. Its corresponding radical has been detected in the interstellar medium (ISM), making the existence for the anion possible. This work applies state-of-the-art ab initio methods such as coupled cluster theory to reproduce accurately the electronic excitations for CH2CN− and the similar methylene enolate anion, CH2CHO−. This same approach has been employed to indicate that 19 other anions may possess electronically excited states, five of which are valence in nature. Concurrently, in order to assist …