354 research outputs found
High resolution spectra of cis- and trans- 1,2-dichloroethene
No full textThis data provides supporting information to accompany “Automatic and semi-automatic assignment and fitting of spectra with PGOPHER”, Colin M Western and Brant E Billinghurst, Physical Chemistry Chemical Physics. It includes high resolution spectra of cis- and trans- 1,2-dichloroethene taken at the Canadian Light Source, and the files used to analyse the spectra as described in the paper. PGOPHER version 10.1 (also available from the University of Bristol repository) is required the handle the .pgo files
Beth Brant reads from her own work
No full textRecorded in Ithaca, NY by Cornell University., Sponsored by: Cornell Women's Studies Program,Firebrand Books,Gays, Bisexuals and Lesbians of Color., Speaker(s): Author of Mohawk Trail, editor of A Gathering of Spirit, a Native American feminist anthology., Reading, October 3, 1988.Brant reads from her book, Mohawk Trail, an anthology of native American feminist writings.1_op6j4rkq1_jnohlct
First High Resolution Infrared Spectra of 2-13C-Propane
No full textSupporting information to accompany “First High Resolution Infrared Spectra of 2-13C-Propane”, Journal of Molecular Structure, Stephen J. Daunt, Robert Grzywacz, Colin M. Western, Walter J. Lafferty, Jean-Marie Flaud, Brant E. Billinghurst and Richard Hutchings. It includes the spectra used in the publication, and files for the PGOPHER program used in the analysis
Automatic assignment and internal rotation with pgopher
No full textMade available in DSpace on 2020-06-26T03:04:23Z (GMT). No. of bitstreams: 2
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Previous issue date: 23This talk describes recent updates to the \textsc{pgopher} program\footnote{C. M. Western, J Quant. Spec. Radiat Trans., 186 221 (2017)} (http://pgopher.chm.bris.ac.uk), including new tools for computer assisted assignment of spectra and simulate spectra involving internal rotation. The new tools for assignment are described in a recent paper\footnote{C. M. Western and B. E. Billinghurst, Phys. Chem. Chem. Phys., 21 13986 (2019)} and include (I) a method of trying multiple assignments automatically based on the \textsc{autofit} algorithm of the group of Brooks Pate\footnote{N. A. Seifert, I. A. Finneran, C. Perez, D. P. Zaleski, J. L. Neill, A. L. Steber, R. D. Suenram, A. Lesarri, S. T. Shipman, B. H. Pate, J Mol. Spectrosc. 312, 13, (2015)}, and (II) a new form of presenting assignments, a nearest lines plot. These latter plots allow possible sets of assignments to be accepted (or rejected) quickly, and also allow the rapid extension of initial assignments to an entire branch or band. Both these tools have been applied to the analysis of high resolution IR spectra, allowing the rapid assignment of ~10,000 lines for a band, even in the presence of strong overlapping transitions. These tools are now being supplemented with tools for handling internal rotation in \textsc{pgopher}, including a general way of handling the special permutation inversion symmetry that is typically required for such molecules, and calculating levels affected by internal rotation, either by adding empirical terms to a standard asymmetric top Hamiltonian, or a more elaborate approach based on including multiple torsional states. Progress on the development of these tools will be presented, with applications to spectra taken on the far IR beamline of the Canadian light source\footnote{The Canadian Light Source, is supported by the Canada Foundation for Innovation, Natural Sciences and Engineering Research Council of Canada, the University of Saskatchewan, the Government of Saskatchewan, Western Economic Diversification Canada, the National Research Council Canada, and the Canadian Institutes of Health Research.}
Propane Isotopologues: High Resolution Far-ir Synchrotron Spectra Of Propane-d7 (cd3-cdh-cd3) And Propane-d5 (ch3-cd2-cd3)
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We continue our project of recording spectra and ro-ibrational analyses of propane isotopologues to determine ro-vibrational constants for this family of molecules. No MW, mm or sub-mm studies exist as of yet. IR/R spectra of propane-D do not appear to have ever been reported on in the literature. There are only low/medium resolution data on the -D species.\footnote{Gough, Murphy and Raghavachari, J.Chem. Phys. 87, 3332 (1987) and refs. therein} We acquired survey and high resolution (0.002-0.00096 \wn) synchrotron IR data at the CLS facility in Saskatoon for the -D bands. We also now have preliminary values of its rotational constants from the B-type CCC bending mode near 332.7 \wn. For the -D species we have preliminary analyses of the B-type \nub{14}(A') CCC bend near 305.24 \wn and the \nub{13} (A') C-type band near 579.34 \wn. The figure at the left is a part of the R-side of the \nub{13} band for Propane-D. Observed spectrum taken at 0.00096\wn resolution plotted above the PGOPHER\footnote{C. M. Western, B. E. Billinghurst PCCP 21, 13986 (2019) and refs. therein.} simulation
HIGH-RESOLUTION SYNCHROTRON INFRARED SPECTROSCOPY OF THIOPHOSGENE: THE _1, _5, 2_4, and _2 + 2_6 bands
No full textThiophosgene (chem{Cl_2CS}) is a favorite model system for studies of photophysics, vibrational dynamics, and intersystem interactions. But at high resolution its infrared spectrum is very congested due to hot bands and multiple isotopic species. Previously, we reported the first high resolution IR study of this molecule, analyzing the nub{2} (504 wn) and nub{4} (471 wn) fundamental bands.footnote{A.R.W. McKellar, B.E.Billinghurst, J. Mol. Spectrosc. textbf{260}, 66 (2010).}
Here we continue, with analysis of the nub{1} (1139 wn) and nub{5} (820 wn) fundamentals for the two most abundant isotopologues, ClCS and ClClCS, based on spectra with a resolution of about 0.001 wn obtained at the Canadian Light Source far-infrared beamline using synchrotron radiation and a Bruker IFS125 Fourier transform spectrometer. The nub{2} + nub{4} (942 wn) and nub{2} + 2nub{6} (1104 wn) bands are also studied here. But so far the nub{2} + nub{6} combination band (795 wn) resists analysis, as do the weak nub{3} (292.9 wn) and nub{6} (300? wn) fundamentals.Made available in DSpace on 2016-01-05T20:02:30Z (GMT). No. of bitstreams: 3
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Previous issue date: 2
Propane isotopologues: high resolution synchrotron far-ir spectra of the symmetrically deuterated species ch3ch2cd3, cd3ch2cd3 and c3d8. First experimentally determined ground state constants for these species
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Previous issue date: 23\begin{wrapfigure}{l}{0pt}
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We are continuing our project of obtaining high resolution vibration-rotation spectra of propane isotopologues using the Far-IR beamline at the Canadian National Synchrotron (CLS). We have already reported on all the singly C and singly D substituted varieties as well as the 2,2-D species at previous ISMS meetings (2017-19) and in a recent paper on 2-C-Propane \footnote{Daunt, Grzywacz, Western, Lafferty, Flaud, Billinghurst, and Hutchings, J. Mol. Structure, in press (doi:10.1016/j.molstruc.2020.127851).}. These studies have allowed us to determine ground state inertial and centrifugal distortion rotational constants for these molecules that have no pure rotational spectra in the literature except for the 6 lines reported by Lide\footnote{D. R. Lide, J. Chem. Physics 33, 1514-1518 (1960).} in 1960 of normal propane and two C and D versions.
In this talk we will present the high resolution spectra (0.00096 \wn) for the CCC skeletal bendings of \chem{CH_3CH_2CD_3}, \chem{CD_3CH_2CD_3} and \chem{C_3D_8}. These studies have yielded corrected observed band origins\footnote{Gayles and King, Spectrochim. Acta 21, 543-557 (1965); K. M. Gough, W. F. Murphy and K. Raghavachari, J. Chem. Phys. 87, 3332-3340 (1987).} and rotational constants for the three species.
Preliminary values for each species are listed here in wavenumbers. \chem{CH_3CH_2CD_3}: \nub{9} = 335.664740(40), A = 0.8185513(12), B = 0.24400666(39), C = 0.21852642(41); \chem{CD_3CH_2CD_3}: \nub{16} = 306.4, A = 0.711202, B = 0.213021, C = 0.193244; \chem{C_3D_8}: \nub{9} = 303.936065(23), A = 0.58742224(42), B = 0.20872437(23), C = 0.18588200(18)
High resolution spectroscopic study of atmospheric trace gases with climate research application
No full textThe presented research was conducted to collect, and analyze the laboratory spectroscopic data together with theoretical calculations of the line shape parameters for the HITRAN (High Resolution Transmission) molecular spectroscopic database. The most updated version of this database is HITRAN2016 \cite{HITRAN16}, and this research has contributed to this database by adding improved laboratory results to it. There is a demand for accurate retrieval of concentration values for carbon dioxide and methane (with accuracy better than 0.3 percent) which requires accurate line shape parameters. These line shape parameters are invaluable for modelling and interpreting spectra of Earth and planetary atmospheres.
It is necessary to measure advanced line shape parameters such as the speed-dependence (to explain the impact of the speed of colliding molecules) and line mixing (where there is interference of neighbouring transitions) for all the transitions in the databases. The molecules of interest for the present research are atmospheric trace gases; acetylene (CH), methane (CH) and carbon monoxide (CO).
For CH, the goal is to determine the fundamental Boltzmann constant based on a line shape analysis of band recorded using a tunable diode laser. The next focus of the thesis is the examination of different line profiles on the absorption spectra of the CO-CO in the band and CH-air in 2.3 . A standard multispectrum non-linear least squares fitting technique is used to measure line width and line shift coefficients, and their temperature dependencies considering the effect of speed dependence and line mixing.The Natural Sciences and Engineering Research Council of Canada, the NSERC CREATE AMETHYST, the Alberta Innovates Technology Futures (AITF), the SGS Dean's Scholarship, Department of Physics and Astronomy, and SGS University of Lethbridge
Henry Brant et sa musique
No full textL’auteure nous invite dans l’univers de Henry Brant, grand pionnier de la musique spatialisée. Elle décrit quelques oeuvres aux dispositifs peu communs, comme cette Bran(d)t an de Amstel qui s’étend à travers la ville d’Amsterdam, et le compositeur explique sa démarche dans un entretien réalisé en 1994.The author invites us into the sound world of Henry Brant, the pioneer of spatialized music. She describes some of his works which make use of the unusual placement of musicians, like Bran(d)t an de Amstel which is performed over the entire city of Amsterdam, and the composer explains his approach in an interview conducted in 1994
"Propane Isotopologues: High Resolution Synchrotron Far-ir Spectra Of The Symmetrically Deuterated Species <span Class=""roman"">ch</span><sub><span Class=""roman"">3</span></sub><span Class=""roman"">ch</span><sub><span Class=""roman"">2</span></sub><span Class="""
No full text\begin{wrapfigure}{l}{0pt}
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We are continuing our project of obtaining high resolution vibration-rotation spectra of propane isotopologues using the Far-IR beamline at the Canadian National Synchrotron (CLS). We have already reported on all the singly C and singly D substituted varieties as well as the 2,2-D species at previous ISMS meetings (2017-19) and in a recent paper on 2-C-Propane \footnote{Daunt, Grzywacz, Western, Lafferty, Flaud, Billinghurst, and Hutchings, J. Mol. Structure, in press (doi:10.1016/j.molstruc.2020.127851).}. These studies have allowed us to determine ground state inertial and centrifugal distortion rotational constants for these molecules that have no pure rotational spectra in the literature except for the 6 lines reported by Lide\footnote{D. R. Lide, J. Chem. Physics 33, 1514-1518 (1960).} in 1960 of normal propane and two C and D versions.
In this talk we will present the high resolution spectra (0.00096 \wn) for the CCC skeletal bendings of \chem{CH_3CH_2CD_3}, \chem{CD_3CH_2CD_3} and \chem{C_3D_8}. These studies have yielded corrected observed band origins\footnote{Gayles and King, Spectrochim. Acta 21, 543-557 (1965); K. M. Gough, W. F. Murphy and K. Raghavachari, J. Chem. Phys. 87, 3332-3340 (1987).} and rotational constants for the three species.
Preliminary values for each species are listed here in wavenumbers. \chem{CH_3CH_2CD_3}: \nub{9} = 335.664740(40), A = 0.8185513(12), B = 0.24400666(39), C = 0.21852642(41); \chem{CD_3CH_2CD_3}: \nub{16} = 306.4, A = 0.711202, B = 0.213021, C = 0.193244; \chem{C_3D_8}: \nub{9} = 303.936065(23), A = 0.58742224(42), B = 0.20872437(23), C = 0.18588200(18).Made available in DSpace on 2021-09-24T21:09:16Z (GMT). No. of bitstreams: 2
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Previous issue date: 2021-06-2
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