High-Resolution Spectroscopy and Analysis of the n3/2n4 Dyad of CF4

Slides:

Advertisements

Similar presentations

Analysis of the Visible Absorption Spectrum of I 2 in Inert Solvents Using a Physical Model Joel Tellinghuisen Department of Chemistry Vanderbilt University.

Advertisements

Complementary Use of Modern Spectroscopy and Theory in the Study of Rovibrational Levels of BF 3 Robynne Kirkpatrick a, Tony Masiello b, Alfons Weber c,

High sensitivity CRDS of the a 1 ∆ g ←X 3 Σ − g band of oxygen near 1.27 μm: magnetic dipole and electric quadrupole transitions in different bands of.

Colin M. Western School of Chemistry, University of Bristol, Bristol BS8 1TS, UK Recent Changes in PGOPHER: A General.

A L INE L IST FOR H YDROGEN S ULPHIDE (H 2 S) Ala’a A. A. Azzam J. Tennyson and S. Yurchencko Department of Physics and Astronomy, University College London,

Mathematical Methods for Ab Initio Quantum Chemistry Nice October 20–21, 2006 Symmetry-Adapted Tensorial Formalism to Model Rovibrational and Rovibronic.

Analysis of the 18 O 3 CRDS spectra in the 6000 – 7000 cm -1 spectral range : comparison with 16 O 3. Marie-Renée De Backer-Barilly, Alain Barbe, Vladimir.

HIGH-RESOLUTION ANALYSIS OF VARIOUS PROPANE BANDS: MODELING OF TITAN'S INFRARED SPECTRUM J.-M. Flaud.

S&MPO linelist of 16 O 3 in the range 6000 – 7000 cm -1. M.-R. De Backer-Barilly #, Semen N. Mikhailenko*, Yurii Babikov*, Alain Campargue §, Samir Kassi.

ERROR PROPAGATION FROM LINE PARAMETERS TO SPECTRA SIMULATIONS Illustration on High Temperature Methane. Jean Paul Champion & Christian Wenger Laboratoire.

A. Barbe, M.R. De Backer-Barilly, Vl.G. Tyuterev, A. Campargue 1, S.Kassi 1 Updated line-list of 16 O 3 in the range 5860 – 7000 cm -1 deduced from CRDS.

9th Biennal HITRAN Conference Harvard-Smithsonian Center for Astrophysics June 26–28, 2006 GLOBAL FREQUENCY AND INFRARED INTENSITY ANALYSIS OF 12 CH 4.

 ( ) 0+   ( ) 0–  4 1 Results at 2.5 microns 2 +( ) 1 II (

9th HITRAN Database & Atmospheric Spectroscopy Applications conferences Formaldehyde broadening coefficients Agnès Perrin Laboratoire Interuniversitaire.

IR EMISSION SPECTROSCOPY OF AMMONIA: LINELISTS AND ASSIGNMENTS. R. Hargreaves, P. F. Bernath Department of Chemistry, University of York, UK N. F. Zobov,

Columbus 2005, 20/6/ /6/05 ANALYSIS OF THE 3 / 7 / 9 BENDING TRIAD OF THE QUASI-SPHERICAL TOP MOLECULE SO 2 F 2 M. Rotger, V. Boudon, M. Lo ë te,

Einstein A coefficients for vibrational-rotational transitions of NO

Rovibrational Phase- Space Surfaces for Analysis of the υ 3 /2 υ 4 Polyad Band of CF 4 Justin Mitchell, William Harter, University of Arkansas Vincent.

66th Ohio State University Symposium on Molecular Spectroscopy June 20–24, 2011 HIGH RESOLUTION SPECTROSCOPY AND GLOBAL ANALYSIS OF THE TETRADECAD REGION.

Columbus, June , 2005 Stark Effect in X 2 Y 4 Molecules: Application to Ethylene M. ROTGER, W. RABALLAND, V. BOUDON, and M. LOËTE Laboratoire de.

69 th International Symposium on Molecular Spectroscopy / Champaign-Urbana, Illinois, USA, June 16–20, 2014 HIGH-RESOLUTION INFRARED SPECTROSCOPY OF CUBANE,

“Global Fit” of the high resolution infrared data of D 2 S and HDS molecules O. N. Ulenikov, E. S. Bekhtereva Physical Chemistry, ETH-Zurich, CH-8093 Zurich,

Methyl Bromide : Spectroscopic line parameters in the 7- and 10-μm region D. Jacquemart 1, N. Lacome 1, F. Kwabia-Tchana 1, I. Kleiner 2 1 Laboratoire.

Methyl Bromide : Spectroscopic line parameters in the 10-μm region D. Jacquemart 1, N. Lacome 1, F. Kwabia-Tchana 1, I. Kleiner 2 1 Laboratoire de Dynamique,

68th Ohio State University Symposium on Molecular Spectroscopy June 17–21, 2013 SF 6 THE FORBIDDEN BAND UNVEILED V. BOUDON, Laboratoire Interdisciplinaire.

61th Ohio State University Symposium on Molecular Spectroscopy June 19–23, 2006 GLOBAL FREQUENCY AND INFRARED INTENSITY ANALYSIS OF 12 CH 4 LINES IN THE.

Rotationally-Resolved Spectroscopy of the Bending Modes of Deuterated Water Dimer JACOB T. STEWART AND BENJAMIN J. MCCALL DEPARTMENT OF CHEMISTRY, UNIVERSITY.

64th Ohio State University Symposium on Molecular Spectroscopy June 22–26, 2009 THE HIGH RESOLUTION FAR- INFRARED SPECTRUM OF METHANE AT THE SOLEIL SYNCHROTRON.

69 th International Symposium on Molecular Spectroscopy / Champaign-Urbana, Illinois, USA, June 16–20, 2014 CH 4, C 2 H 4, SF 6 AND CF 4 CALCULATED SPECTROSCOPIC.

60th Ohio State University Symposium on Molecular Spectroscopy June 20–24, 2005 XTDS: A Java-Based Interface to Analyze and Simulate Spectra of Various.

A COMPREHENSIVE INTENSITY STUDY OF THE 4 TORSIONAL BAND OF ETHANE J. NOROOZ OLIAEE, N. Moazzen-Ahmadi Institute for Quantum Science and Technology Department.

HIGH RESOLUTION SPECTROSCOPY OF THE TWO LOWEST VIBRATIONAL STATES OF QUINOLINE C 9 H 7 N O. PIRALI, Z. KISIEL, M. GOUBET, S. GRUET, M.-A. MARTIN-DRUMEL,

66th Ohio State University Symposium on Molecular Spectroscopy June 20–24, 2011 HIGH RESOLUTION SPECTROSCOPY AND PRELIMINARY ANALYSIS OF C–H STRETCHING.

65th Ohio State University Symposium on Molecular Spectroscopy June 21–25, 2010 Stark spectrum simulation of X 2 Y 4 asymmetric molecules: application.

68th Ohio State University Symposium on Molecular Spectroscopy June 17–21, 2013 Frequency Analysis of the 10 μm Region of the Ethylene Spectrum using the.

62th Ohio State University Symposium on Molecular Spectroscopy June 18–22, 2007 RECENT APPLICATIONS AND FUTURE PROSPECTS OF METHANE SPECTROSCOPY TO THE.

Preliminary modeling of CH 3 D from 4000 to 4550 cm -1 A.V. Nikitin 1, L. R. Brown 2, K. Sung 2, M. Rey 3, Vl. G. Tyuterev 3, M. A. H. Smith 4, and A.W.

70 th International Symposium on Molecular Spectroscopy / Champaign-Urbana, Illinois, USA, June 22–26, 2015 LOW-TEMPERATURE COLLISIONAL BROADENING IN THE.

60th Ohio State University Symposium on Molecular Spectroscopy June 20–24, 2005 Rotational Raman Spectroscopy of Ethylene Using a Femtosecond Time-Resolved.

A. Barbe, M.-R. De Backer-Barilly, Vl.G. Tyuterev Analysis of CW-CRDS spectra of 16 O 3 : 6000 to 6200 cm -1 spectral range Groupe de Spectrométrie Moléculaire.

D. Zhao, K.D. Doney, H. Linnartz Sackler Laboratory for Astrophysics, Leiden Observatory, University of Leiden, the Netherlands T he 3 μm Infrared Spectra.

Decoding Dynamical Information from Vibrational Spectra.

A New Potential Energy Surface for N 2 O-He, and PIMC Simulations Probing Infrared Spectra and Superfluidity How precise need the PES and simulations be?

THE ANALYSIS OF 2ν3 BAND OF HTO

Jet-cooled infrared laser spectroscopy in the umbrella 2 vibration region of NH3: improving the potential energy surface model of the NH3-Ar van der Waals.

MICROWAVE AND FIR SPECTROSCOPY OF DIMETHYLSULFIDE IN THE GROUND, FIRST AND SECOND EXCITED TORSIONAL STATES V. Ilyushin1, I. Armieieva1, O. Dorovskaya1,

International Symposium on Molecular Spectroscopy

HIGH RESOLUTION SPECTROSCOPY OF THE CARBON CAGE ADAMANTANE C10H16

International Symposium on Molecular Spectroscopy

INFRARED SPECTROSCOPY OF DISILICON-CARBIDE, Si2C

A.J. Barclay, S. Sheybani-Deloui, N. Moazzen-Ahmadi

V. Ilyushin1, I. Armieieva1, O. Zakharenko2, H. S. P. Müller2, F

M. VERVLOET, M. A. MARTIN-DRUMEL., D. W. TOKARYK, O. PIRALI

Andy Wong Robert J. Hargreaves Peter F. Bernath Michaël Rey

A. Barbe, M. R. De Backer-Barilly, Vl. G. Tyuterev, D. Romanini1, S

NH3 measurements in the far-IR

Experimental Mapping of the Absolute Value of the Transition Dipole Moment Function μe(R) of the Na2 A1Σu+ - X1Σg+ Transition E. Ahmed1, B. Beser1, P.

GEORG MELLAU1,2 and ROBERT FIELD2

Kaitlin Womack, Taylor Dahms, Leah O’Brien Department of Chemistry

Single Vibronic Level (SVL) emission spectroscopy of CHBr: Vibrational structure of the X1A and a3A  states.

Analysis of the Rotationally Resolved Spectra to the Degenerate (

Lowest vibrational states of acrylonitrile

Analysis of torsional splitting in the ν8 band of propane near 870

A. M. Daly, B. J. Drouin, J. C. Pearson, K. Sung, L. R. Brown

d'Opale, F Dunkerque, France,

HIGH RESOLUTION LASER SPECTROSCOPY OF NICKEL MONOBORIDE, NiB

Computation of Harmonic and Anharmonic Vibrational Spectra

F H F O Semiexperimental structure of the non rigid BF2OH molecule (difluoroboric acid) by combining high resolution infrared spectroscopy and ab initio.

Presentation transcript:

High-Resolution Spectroscopy and Analysis of the n3/2n4 Dyad of CF4 Vincent BOUDON Institut Carnot de Bourgogne – UMR 5209 CNRS-Université de Bourgogne, 9 Av. A. Savary, BP 47870, F-21078 DIJON, France Alexandra DOMANSKAYA Institute of Physics, Saint Petersbourg University, 198504, SAINT PETERSBOURG, Russia Christof MAUL Institut für Physikalische un Theoretische Chemie des Technischen Universität Braunschweig, D-38106 BRAUNSCHWEIG, Germany Robert GEORGES Institut de Physique de Rennes, UMR 6251 CNRS – Université de Rennes 1, 263 Av. Général Leclerc, F-35042 RENNES, France Justin MITCHELL Department of Physics, University of Arkansas, FAYETTEVILLE, USA

The CF4 molecule CF4 is a strong greenhouse gas (natural and anthropogenic origin) Global Warming Potential = 6500 (CO2 = 1), lifetime = 50,000 years Concentration = 75 pptv, annual increase = 1.6 % 1 2 3 4 A1 E F2 Stretching Bending Raman IR 909 cm-1 435 cm-1 1283 cm-1 631 cm-1 Point group Td

Contents Experimental details Theory Simultaneous analysis of line positions Intensities Semi-classical study

I. Experimental details

Data used for the simultaneous fit Static-cell spectra (Braunschweig and Rennes) Supersonic expansion jet spectrum (Rennes) MW data for n3–n3 (M. Takami et al., Mol. Phys. 85, 733–744 (1995))

II. Theory

Effective tensorial Hamiltonian Polyad structure P0 P1 P2 Systematic tensorial development Coupled rovibrational basis Effective Hamiltonian and vibrational extrapolation

Effective Hamiltonian for CF4 Effective Hamiltonian for the Ground State (P0 polyad) Effective Hamiltonian for the v4 = 1 level (= P1 polyad) Effective Hamiltonian for v4 = 2 / v3 = 1 (= P2) polyad

III. Simultaneous analysis of line positions

Fit statistics

Overview of the n4 band

Detail in the n4 band

n4 band : fit residuals for line positions

The 2n4 band

Overview of the n3 band

Jet-cooled spectrum of the n3 band

n3/2n4 dyad: fit residuals for line positions

IV. Intensities

Dipole moment parameters Fit of the proportionality coefficient between the experimental and simulated spectrum to find the dipole moment derivatives n4 : use of P and R branches n3 : R branch only, P branch is perturbed by 2n4 Rough estimation for 2n4

V. Semi-classical study

Semi-classical energy curves

Semi-classical vs. quantum levels See talk RJ06

Spherical Top Data System The STDS database Spherical Top Data System www.icb.cnrs.fr/OMR/SMA/SHTDS • Molecular parameter database • Calculation and analysis programs • XTDS : Java interface NB : CF4 results included in HITRAN 2008