DIMETHYL -ETHER THREE DIMENTIONAL SPECTRA M. VILLA U.A.M.-I. (México) and M. L. SENENT C.S.I.C. (Spain)

Slides:

Advertisements

Similar presentations

Theoretical work on the water monomer and dimer Matt Barber Jonathan Tennyson University College London 13 th May 2010

Advertisements

Understanding Complex Spectral Signatures of Embedded Excess Protons in Molecular Scaffolds Andrew F. DeBlase Advisor: Mark A. Johnson 68 th Internatinal.

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,

Fourier transform microwave spectrum of isobutyl mercaptan Kanagawa Institute of Technology 1 and The Graduate University for Advanced Studies 2 Yugo Tanaka,

CHARACTERIZATION AND FORMATION PROCESSES OF C 4 -, C 4 H and C 4 H - M. L. SENENT Departamento de Astrofísica Molecular e Infrarroja, Instituto de Estructura.

VIBRATIONAL ANHARMONICITY IN ETHYLENE, METHYL FLUORIDE, AND DICHLOROMETHANE: AN EXPLORATION USING GAUSSIAN 03 NORMAN C. CRAIG, Department of Chemistry.

Microwave spectroscopy of 2-furancarboxylic acid Roman A. Motiyenko, Manuel Goubet, Laurent Margulès, Georges Wlodarczak PhLAM Laboratory, University Lille.

Un apport de la simulation numérique à l’astrochimie des PAHs P. Parneix and C. Falvo ISMO, Université Paris Sud, Orsay, France.

Microwave spectrum of furfuryl alcohol Roman A. Motiyenko, Manuel Goubet, Thérèse R. Huet, Laurent Margulès, Georges Wlodarczak PhLAM Laboratory, University.

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.

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

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

Chemistry 6440 / 7440 Vibrational Frequency Calculations.

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.

Simulating the spectrum of the water dimer in the far infrared and visible Ross E. A. Kelly, Matt J. Barber, Jonathan Tennyson Department of Physics and.

Submillimeter-wave Spectroscopy of 13 C 1 -Methyl formate [H 13 COOCH 3 ] in the Ground State Atsuko Maeda, Ivan Medvedev, Eric Herbst, Frank C. De Lucia,

Submillimeter-wave Spectroscopy of [HCOOCH 3 ] and [H 13 COOCH 3 ] in the Torsional Excited States Atsuko Maeda, Frank C. De Lucia, and Eric Herbst Department.

Spectral Regions and Transitions

The torsional spectrum of disilane N. Moazzen-Ahmadi, University of Calgary V.-M. Horneman, University of Oulu, Finland.

Spectroscopic Analysis Part 4 – Molecular Energy Levels and IR Spectroscopy Chulalongkorn University, Bangkok, Thailand January 2012 Dr Ron Beckett Water.

Global analysis of broadband rotation and vibration-rotation spectra of sulfur dicyanide Zbigniew Kisiel, a Manfred Winnewisser, b Brenda P. Winnewisser,

Chirality of and gear motion in isopropyl methyl sulfide: Fourier transform microwave study Yoshiyuki Kawashima, Keisuke Sakieda, and Eizi Hirota* Kanagawa.

Einstein A coefficients for vibrational-rotational transitions of NO

Molecular Spectroscopy Symposium June 2011 ROTATIONAL SPECTROSCOPY OF HD 18 O John C. Pearson, Shanshan Yu, Harshal Gupta, and Brian J. Drouin,

11 The THz spectrum of GlycolAldehyde M. Goubet, T.R. Huet, I. Haykal, L. Margulès PhLAM, CNRS – Université de Lille 1 O. Pirali, P. Roy AILES beamline,

Ab Initio and DFT Calculations for the Vibrational Frequencies and Barrier to Planarity of Cyclopentene and its Deuterated Isotopomers Abdulaziz Al-Saadi.

1 The Structure and Ring Puckering Barrier of Cyclobutane: A Theoretical Study Sotiris S. Xantheas, Thomas A. Blake Environmental Molecular Sciences Laboratory.

Millimeter Wave Spectrum of Iso-Propanol A. MAEDA, I. MEDVEDEV, E. HERBST and F. C. DE LUCIA Department of Physics, The Ohio State University.

High-resolution threshold photoionization and photoelectron spectroscopy of propene and 2-butyne Julie M. Michaud, Konstantina Vasilatou and Frédéric Merkt.

Important concepts in IR spectroscopy

Electronic Spectroscopy of DHPH Revisited: Potential Energy Surfaces along Different Low Frequency Coordinates Leonardo Alvarez-Valtierra and David W.

Synchrotron-Based High Resolution Spectroscopy of N-Bearing PAHs Sébastien Gruet, Olivier Pirali, Manuel Goubet and P. Bréchignac ISMS /06/2014.

66th OSU International symposium on molecular spectroscopy

SIMULATION OF THE SPIN-VIBRONIC STRUCTURE IN THE GROUND ELECTRONIC STATE AND EMISSION SPECTRA INTENSITIES FOR CH 3 O RADICAL VADIM L. STAKHURSKY Radiation.

GLOBAL FIT ANALYSIS OF THE FOUR LOWEST VIBRATIONAL STATES OF ETHANE: THE 12  9 BAND L. Borvayeh and N. Moazzen-Ahmadi Department of Physics and Astronomy.

Fundamentals and Torsional Combination Bands of Two Isomers of the OCS-CO 2 Complex J. Norooz Oliaee, M. Dehghany, F. Mivehvar, Mahin Afshari, N. Moazzen-Ahmadi.

Global fit analysis including  4 hot band of ethane: Evidence of interaction with the 12 fundamental J.R. Cooper and N. Moazzen-Ahmadi University.

Equilibrium Molecular Structure and Spectroscopic Parameters of Methyl Carbamate J. Demaison, A. G. Császár, V. Szalay, I. Kleiner, H. Møllendal.

Fourier transform microwave spectra of CO–dimethyl sulfide and CO–ethylene sulfide Akinori Sato, Yoshiyuki Kawashima and Eizi Hirota * The Graduate University.

Theoretical and Computational Chemistry Group, Scuola Normale Superiore, Istituto di Chimica dei Composti OrganoMetallici (ICCOM-CNR), Pisa, ITALY Vincenzo.

A wealth of information on molecular dynamics lies buried in the shapes of infrared bands and Raman lines. Data obtained in the frequency domain has a.

Reinvestigation of the ground and first torsional states of methylformate M. Carvajal, Universidad of Huelva (Spain) F. Willaert and J. Demaison, Université.

Effective C 2v Symmetry in the Dimethyl Ether–Acetylene Dimer Sean A. Peebles, Josh J. Newby, Michal M. Serafin, and Rebecca A. Peebles Department of Chemistry,

IR Spectroscopy Wave length ~ 100 mm to 1 mm

ABSOLUTE 17 O NMR SCALE: a JOINT ROTATIONAL SPECTROSCOPY and QUANTUM-CHEMISTRY STUDY Cristina PUZZARINI and Gabriele CAZZOLI Dipartimento di Chimica “G.

Hydrogen-bond between the oppositely charged hydrogen atoms It was suggested by crystal structure analysis. A small number of spectroscopic studies have.

Photoelectron Imaging of Vibrational Autodetachment from Nitromethane Anions Chris L. Adams, Holger Schneider, J. Mathias Weber JILA, University of Colorado,

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

1 The r 0 Structural Parameters of Equatorial Bromocyclobutane, Conformational Stability from Temperature Dependent Infrared Spectra of Xenon Solutions,

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.

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

IR Spectroscopy CHM 411 Suroviec. I. Theory of IR Spectroscopy Frequency of absorbed radiation is the molecular vibration frequency responsible for absorption.

(Toho Univ. a, Univ. Toyama b ) Chiho Fujita a, Hiroyuki Ozeki a, and Kaori Kobayashi b 2015 Jun 22ndInternational Symposium on Molecular Spectroscopy,

FAR-IR ACTION SPECTROSCOPY OF AMINOPHENOL AND ETHYLVANILLIN: EXPERIMENT AND THEORY Vasyl Yatsyna, Daniël Bakker*, Raimund Feifel, Vitali Zhaunerchyk, Anouk.

Microwave Spectroscopic Investigations of the Xe-H 2 O and Xe-(H 2 O) 2 van der Waals Complexes Qing Wen and Wolfgang Jäger Department of Chemistry, University.

Jun 18th rd International Symposium on Molecular Spectroscopy Microwave spectroscopy o ｆ trans-ethyl methyl ether in the torsionally excited state.

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?

Microwave Spectroscopy of the Excited Vibrational States of Methanol John Pearson, Adam Daly, Jet Propulsion Laboratory, California Institute of Technology,

The Rotation-Vibration Structure of the SO 2 C̃ 1 B 2 State Derived from a New Internal Coordinate Force Field Jun Jiang, Barratt Park, and Robert Field.

Bryan Changala JILA & Dept. of Physics, Univ. of Colorado Boulder

The microwave spectroscopy of HCOO13CH3 in the second excited state

Theoretical Prediction of the Rotational Constants for

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

A. Jabri, I. Kleiner, L. Margulès, R. Motyenko, J-C. Guillemin, E. A

High Resolution Infrared Spectroscopy of Linear Cluster Ions

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

The torsional spectrum of doubly deuterated methanol CHD2OH

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

COMPREHENSIVE ANALYSIS OF INTERSTELLAR

Presentation transcript:

DIMETHYL -ETHER THREE DIMENTIONAL SPECTRA M. VILLA U.A.M.-I. (México) and M. L. SENENT C.S.I.C. (Spain)

Objectives: We present preliminary results for DME 1) DME is an interstellar molecule detected by Snyder et al. Astrophys. J. (1974) 2) We are repeating a work that has been done previously. Theoretical study of the molecule Far-Infrared spectra : a) 2D (Two CH 3 torsions) Senent et al. Can. J. Phys., (1995). b) 3D (Both CH 3 torsions + COC bending) Senent et al, J.Chem.Phys. (1995).

Why to repeat? Both old studies have been performed using MP2/6-31G(d,p). Now we will use: State-of-the-art calculations: CCSD(T)/aug-cc-pVTZ DZ  Aug-TZ CH 3 interactions will be better described.

Why two preceding papers? 2D model is insufficient to reproduce properly the band positions 3D model allow us to describe well the interactions between H of the methyl groups The interaction between H of the methyl groups are quite strong Fermi interactions between the torsional modes and the COC bending mode. Conclusion: The three motions are not separable.

FIR RAMAN Experimental: Groner et al (1977), Calculated: Senent et al (1995)

Internal coordinates :  1, and  2 for the CH 3 rotation and the  for the COC bending.

a)the dipole moment has been calculated with MP2/aug-cc-pVTZ b)distances in A°; angles in degrees; dipole moment in Debyes; rotational constants in MHz Exp: = D

Anharmonic analysis (3N-6 D) Force field determination Performed using second order perturbation theory (FIT-ESPEC) 1)Preliminary results for torsional frequencies 2)Description of interactions between torsions and remaining vibrational modes f ij CCSD/aug-cc-pVTZ f ijk and f ijkl MP2/aug-cc-pVTZ Force field calculated with GAUSSIAN

Perturbation theory A 0 = MHz B 0 = MHz C 0 = MHz Lovas, et al.J. Phys. Chem. Ref. Data. (1979).

Fundamental frequencies (in cm-1) MP2/6-31G** (Variational) MP2/aug-cc-pVTZ (PT) MP2/aug-cc-pVTZ (Variational) CCSD/aug-cc-pVTZ (PT) Exp. COC Bending  CH 3 Torsion  CH 3 Torsion 

Future: variational calculation of isotopomers In progress : CCSD(T)/aug-cc-pVTZ PES

Conclusions With this calculations one obtains an improvement for the spectroscopic parameters and the transitions. By using perturbation theory one is able to see the Fermi interactions. Thank you for your attention