INFRARED SPECTROSCOPY OF DISILICON-CARBIDE, Si2C

Slides:

Advertisements

Similar presentations

FOURIER TRANSFORM EMISSION SPECTROSCOPY AND AB INITIO CALCULATIONS ON WO R. S. Ram, Department of Chemistry, University of Arizona J. Liévin, Université.

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,

FTIR Isotopic and DFT Studies of Transition Metal-Carbon Clusters Condensed in Solid Argon: CrC 3 S.A. Bates, C.M.L. Rittby, and W.R.M. Graham Department.

Rotationally-resolved infrared spectroscopy of the polycyclic aromatic hydrocarbon pyrene (C 16 H 10 ) using a quantum cascade laser- based cavity ringdown.

E QUILIBRIUM S TRUCTURE OF THE S IMPLE S KEW C HAIN M OLECULE HSOH 61 th International Symposium on Molecular Spectroscopy, Ohio June, Oliver.

CHARACTERIZATION of the SiC 3 H - anion N. Inostroza 1, M. L. Senent 1 1 Instituto de Estructura de la Materia, C.S.I.C, Departamento de Astrofísica Molecular.

Observation of the Infrared Spectrum of SiC 5 T. H. Le and W. R. M. Graham Molecular Physics Lab Texas Christian University 66 th International Symposium.

The spectral method: time-dependent quantum dynamics of FHF - : Potential Energy Surface, Vibrational Eigenfunctions and Infrared Spectrum. Guillermo Pérez.

Laboratory and Astronomical Detection of CCCN ¯ P. Thaddeus, C. A. Gottlieb, H. Gupta, S. Bruenken, M. C. McCarthy, M. Agundez, M. Guelin, and J.Cernicharo,

The first discovered negative molecular ion, C 6 H - M. C. McCarthy et al, ApJ, 652:L 吳宇智 (Yu-chih, Wu) Department of Physics, NTHU 12,19,2006.

Systematics in the IR Absorptions of Odd Carbon Chains 21 st of June 2005, Columbus Dmitry Strelnikov, Roman Reusch and Wolfgang Krätschmer Max-Planck-Institut.

Supersonic Jet Spectroscopy on TiO 2 Millimeter-wave Spectroscopy of Titanium Monoxide and Titanium Dioxide 63 rd International Symposium on Molecular.

Infrared Spectroscopy

IR spectroscopy of first-row transition metal clusters and their complexes with simple molecules FELIX facility, Radboud University Nijmegen, the Netherlands.

Laser Excitation and Fourier Transform Emission Spectroscopy of ScS R. S. Ram Department of Chemistry, University of Arizona, Tucson, AZ J. Gengler,

High Resolution Measurements and Electronic Structure Calculations of a Diazanaphthalene: [1,6]-naphthyridine. Sébastien Gruet, Manuel Goubet, Olivier.

PURE ROTATIONAL SPECTRA OF THE REACTION PRODUCTS OF LASER ABLATED THORIUM METAL AND OXYGEN MOLECULES ENTRAINED WITHIN SUPERSONIC EXPANSIONS OF NOBLE GASES.

Molecular Spectroscopy Symposium June 2011 TERAHERTZ SPECTROSCOPY OF HIGH K METHANOL TRANSITIONS John C. Pearson, Shanshan Yu, Harshal Gupta,

1 Infrared Spectroscopy of Ammonium Ion MG03: Sub-Doppler Spectroscopy of ND 3 H + Ions in the NH Stretch Mode MG04: Infrared Spectroscopy of Jet-cooled.

Electronic Transitions of Palladium Monoboride and Platinum Monoboride Y.W. Ng, H.F. Pang, Y. S. Wong, Yue Qian, and A. S-C. Cheung Department of Chemistry.

Volker Lutter, Laborastrophysik, Universität Kassel 69 th ISMS Champaign-Urbana, Illinois HIGH RESOLUTION INFRARED SPECTROSCOPY AND SEMI-EXPERIMENTAL STRUCTURES.

Laboratory of Molecular Spectroscopy, Pusan National University, Pusan, Republic of Korea Spectroscopic identification of isomeric trimethylbenzyl radicals.

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

June 16-20, rd International Symposium on Molecular Spectroscopy Direct Measurements of the Fundamental Rotational Transitions of CD and 13 CH.

A LABORATORY AND THEORETICAL INVESTIGATION OF THE SILICON SULFUR MOLECULES H 2 SiS AND Si 2 S. MICHAEL C. MCCARTHY 1, PATRICK THADDEUS 1, HARSHAL GUPTA.

Chemistry XXI Unit 2 How do we determine structure? The central goal of this unit is to help you develop ways of thinking that can be used to predict the.

Triplet-Singlet Mixing in Si 3 : the 1 A A 2 Transition Ruohan Zhang and Timothy C. Steimle International Symposium on Molecular Spectroscopy 68.

Development of a cavity ringdown spectrometer for measuring electronic states of Be clusters JACOB STEWART, MICHAEL SULLIVAN, MICHAEL HEAVEN DEPARTMENT.

Fourier Transform Emission Spectroscopy of Some New Bands of ReN R. S. Ram Department of Chemistry, University of Arizona, Tucson, AZ and P. F. Bernath.

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

A Missing Link: The Rotational Spectrum, Geometrical Structure, and Astronomical Discovery of Disilicon Carbide, SiCSi M.-A. Martin-Drumel, C. A. Gottlieb,

Laser Spectroscopy of the C 1 Σ + – X 1 Σ + Transition of ScI ZHENWU LIAO, MEI YANG, MAN-CHOR CHAN Department of Chemistry, The Chinese University of Hong.

Sub-Doppler Jet-Cooled Infrared Spectroscopy of ND 2 H 2 + and ND 3 H + in NH Stretch Fundamental Modes Astronomical Molecular Spectroscopy in the Age.

Heavy Atom Vibrational Modes and Low-Energy Vibrational Autodetachment in Nitromethane Anions Michael C. Thompson, Joshua H. Baraban, Devin A. Matthews,

An Experimental Approach to the Prediction of Complete Millimeter and Submillimeter Spectra at Astrophysical Temperatures Ivan Medvedev and Frank C. De.

FTIR and DFT Study of the Vibrational Spectrum of SiC 5 Trapped in Solid Ar T.H. Le, C.M.L. Rittby and W.R.M. Graham Department of Physics and Astronomy.

Lineshape analysis of CH3F-(ortho-H2)n absorption spectra in 3000 cm-1 region in solid para-H2 Yuki Miyamoto Graduate School of Natural Science and Technology,

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.

CORRECTIONS TO AB INITIO CESIUM-ARGON INTERACTION POTENTIALS DETERMINED BY SIMULATION OF FREE→FREE ABSORPTION SPECTRA Darby Hewitt, Thomas Spinka, Jason.

FTIR Matrix Study of Potential Circumstellar Molecules: TiC3

The Performance Of A Continuous Supersonic Expansion Discharge Source

The Performance Of A Continuous Supersonic Expansion Discharge Source

& DETECTION AND CHARACTERIZATION OF THE STANNYLENE (SnH2) FREE RADICAL.

FTIR MATRIX AND DFT STUDY OF THE VIBRATIONAL SPECTRUM OF CYCLIC ScC3

Jacob T. Stewart and Bradley M

A Green Bank Telescope Search for ortho-benzyne (o-C6H4) in CRL 618

Hiroyuki Ozeki, Rio Miyahara, Hiroto Ihara, Satoshi Todaka,

SIMULATIONS OF VIBRONIC LEVELS IN DEGENERATE ELECTRONIC STATES IN THE PRESENCE OF JAHN-TELLER COUPLING – EXPANSION OF PES THROUGH THIRD ORDER VADIM L.

Tokyo Univ. Science Mitsunori Araki, Yuki Matsushita, Koichi Tsukiyama

Electronic Structure of CaOCa Via Laser Induced Fluorescence (LIF)

HIGH RESOLUTION INFRARED SPECTRA OF TRIACETYLENE*

Bob Grimminger and Dennis Clouthier

Charles R. Markus, Adam J. Perry, James N. Hodges, Benjamin J. McCall

The Rotational Spectrum of cis- and trans-HSSOH

Far Infrared Spectroscopy of Anti-Vinyl Alcohol

MOLECULAR BEAM OPTICAL ZEEMAN SPECTROSCOPY OF VANADIUM MONOXIDE, VO

E. D. Pillai, J. Velasquez, P.D. Carnegie, M. A. Duncan

LABORATORY AND ASTRONOMICAL DISCOVERY OF HYDROMAGNESIUM ISOCYANIDE

Laser spectroscopy and ab initio calculations on TaF

THE BENDING VIBRATIONS OF THE C3-ISOTOPOLOGUES IN THE 1

Electronic bands of ScC in the region 620 – 720 nm

Fourier Transform Emission Spectroscopy of CoH and CoD

Single molecule spectroscopy: towards precision measurements on CaH+

Fourier Transform Infrared Spectral

Learning Outcomes By the end of this topic students should be able to:

Learning Outcomes By the end of this topic students should be able to:

Stepwise Internal Energy Control for Protonated Methanol Clusters

John Mullaney Newcastle University

COMPREHENSIVE ANALYSIS OF INTERSTELLAR

Chuanxi Duan (段传喜） Central China Normal University Wuhan, China

Presentation transcript:

INFRARED SPECTROSCOPY OF DISILICON-CARBIDE, Si2C DANIEL WITSCH, VOLKER LUTTER, GUIDO W. FUCHS, THOMAS GIESEN Institute of Physics, University of Kassel, Germany JÜRGEN GAUSS, Institut für Physikalische Chemie, Universität Mainz, Germany . Talk WA07 72nd Meeting ISMS June 2017 Champaign-Urbana, Illinois

MOTIVATION Astrophysics: Physical Chemistry: SinCm molecules are building blocks of interstellar dust grains Radioastronomical detection of SiC, SiC2, Si2C, c-SiC3, SiC4 in shells of late-type star IRC+10216 ALMA revealed many U-lines in the dust forming region of IRC+10216 TEXES and EXES/SOFIA new high resolution instruments for the mid-IR Physical Chemistry: Vibrations, structures, chemical bonds of isovalent species SinC3-n, n ≤ 3 NEED OF MID-IR LABORATORY DATA

Microwave Spectra and Equilibrium Structure of Disilicon Carbide M.C. McCarthy et al., J. Chem. Phys. Lett. 6, 2107 (2015) Microwave Spectra and Equilibrium Structure of Disilicon Carbide 1.69272(2) Å 114.871(3)° Discovery of Si2C with 30m-IRAM in IRC+10216 J. Cernicharo, M.C. McCarthy, C.A. Gottlieb et al., ApJ. Lett. 806, L3 (2015) Electronic transitions of jet-cooled Silicon Carbides Si2C SiC2 M. Steglich, J. P. Maier, ApJ 801, 119 (2015) Ground State Vibrational Structure of Si2C: Dispersed Fluorescence Spectroscopy at 390 nm N.J. Reilly et. al., J.Phys.Chem. 142, 231101 (2015)

Infrared Fundamental Modes and Relative Intensities (b2) INFRARED SPECTROSCOPY OF Si2C J.D. Presilla-Marquez, W.R.M. Graham, J. Chem. Phys. 95, 5612 (1991) Fourier transform vibrational spectroscopy of Si2C in solid Ar Infrared Fundamental Modes and Relative Intensities Obs. a) Ar Matrix Theor. b) This c) work anharm contr. c) n1 (a1) 839.5 808 838.0 -17.25 0.07 0.084 n2 (a1) (172) 131 142.7 -7.79 0.01 0.004 n3 (b2) 1188.4 1223 1206.6 -15.94 1.00 1.000 a) J.D. Presilla-Marquez, W.R.M. Graham, JCP 95, 5612 (1991) b) C. M. L. Rittby, JCP 95, 5609 (1991) MBPT2/6·311G(2d) c) CCSD(T)/cc-pCVQZ

Infrared Supersonic Jet Spectrometer

Si2C ab initio A [MHz] B [MHz] C [MHz] Be 61361.1 4447.3 4146.7 Be-B0 4447.3 4146.7 Be-B0 -2124.5 41.4 36.7 BO 63485.6 4405.9 4110.0 alpha -3737.8 68.1 43.9 B1 (n3) 59747.8 4474.0 4153.9 n3 [cm-1] 1206.6 Geometry: CCSD(T)/basis-set limit+fc-CCSDT/TZ+fc-CCSDTQ/DZ+core/5Z Vibration-rotation-constants and frequencies: CCSD(T)/cc-pCVQZ

Extended Spectral Range

Rotational Diagram of Si2C Emission Lines measured in IRC+10216 Rotational Diagram of Si2C Absorption Lines measured in a Supersonic Jet Expansion J. Cernicharo, M.C. McCarthy, C.A. Gottlieb et al., ApJ. Lett. 806, L3 (2015) Rotational Diagram of Si2C Emission Lines measured in IRC+10216 NJ /N(2J+1)

n3 (b2) Asymmetric Stretching Mode of Si2C at 1202 cm-1 Measured and Calculated Spectrum from best Fit Analysis

Pertubation of Ka´´=2 levels by Coriolis Interaction * * N.J. Reilly et. al., J.Phys.Chem. 142, 231101 (2015) Coriolis interaction term ξC =0.01936(26) cm-1

Pure Rotational Transitions up to 360 GHz

RESULTS

THANK YOU FOR YOUR ATTENTION ! CONCLUSIONS First Infrared gas-phase spectrum of Si2C Experimental results are in very good agreement with ab initio calculations Precise IR-data for astronomical observations are now available THANK YOU FOR YOUR ATTENTION !