Infrared vibrational spectra of CH3+ and its deuterated isotopologues

Nyman, Gunnar; Yu, Hua-Gen

doi:10.1063/1.5114693

Title: Infrared vibrational spectra of CH3+ and its deuterated isotopologues

Authors:

^[1]; Yu, Hua-Gen ^[2]

Department of Chemistry and Molecular Biology, University of Gothenburg, Gothenburg SE-41296, Sweden
Division of Chemistry, Department of Energy and Photon Sciences, Brookhaven National Laboratory, Upton, New York 11973-5000, USA

Publication Date:: 2019-09-01

Sponsoring Org.:: USDOE

OSTI Identifier:: 1562147

Grant/Contract Number:: SC0012704

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: AIP Advances

Additional Journal Information:: Journal Name: AIP Advances Journal Volume: 9 Journal Issue: 9; Journal ID: ISSN 2158-3226

Publisher:: American Institute of Physics

Country of Publication:: United States

Language:: English

Citation Formats


                    Nyman, Gunnar, and Yu, Hua-Gen. Infrared vibrational spectra of CH3+ and its deuterated isotopologues.  United States: N. p., 2019. 
Web.  doi:10.1063/1.5114693.

Copy to clipboard


                    Nyman, Gunnar, & Yu, Hua-Gen. Infrared vibrational spectra of CH3+ and its deuterated isotopologues.  United States.  https://doi.org/10.1063/1.5114693

Copy to clipboard


                    Nyman, Gunnar, and Yu, Hua-Gen. Sun .  
"Infrared vibrational spectra of CH3+ and its deuterated isotopologues".  United States.  https://doi.org/10.1063/1.5114693.

Copy to clipboard


                    
@article{osti_1562147,

  title        = {Infrared vibrational spectra of CH3+ and its deuterated isotopologues},

  author       = {Nyman, Gunnar and Yu, Hua-Gen},

  abstractNote = {},

  doi          = {10.1063/1.5114693},

  journal      = {AIP Advances},

  number       = 9,

  volume       = 9,

  place        = {United States},

  year         = {2019},

  month        = {9}

}

Copy to clipboard

Journal Article:

Free Publicly Available Full Text

Accepted Manuscript (Publisher)

Publisher's Version of Record
https://doi.org/10.1063/1.5114693

Other availability

Search WorldCat to find libraries that may hold this journal

Save / Share:

Export Metadata

Save to My Library

Works referenced in this record:

Infrared spectroscopy of carbo-ions: The ν1 and ν4 bands of CH2D+, and the ν1 band of CHD2+
journal, May 1992

Jagod, Mary-Frances; Rösslein, Matthias; Gabrys, Charles M.
Journal of Molecular Spectroscopy, Vol. 153, Issue 1-2
DOI: 10.1016/0022-2852(92)90501-e

Erratum to: Accelerating the calculation of the rovibrational energies of tetraatomic molecules using a two-layer Lanczos algorithm [Chem. Phys. Lett. 365 (2002) 189–196.]
journal, January 2003

Yu, Hua-Geu
Chemical Physics Letters, Vol. 367, Issue 5-6
DOI: 10.1016/s0009-2614(02)01813-4

CH ₂ D ⁺ , the Search for the Holy Grail
journal, March 2013

Roueff, Evelyne; Gerin, Maryvonne; Lis, Dariusz C.
The Journal of Physical Chemistry A, Vol. 117, Issue 39
DOI: 10.1021/jp400119a

Experimental Vibrational Zero-Point Energies: Diatomic Molecules
journal, June 2007

Irikura, Karl K.
Journal of Physical and Chemical Reference Data, Vol. 36, Issue 2
DOI: 10.1063/1.2436891

Spectroscopy of the low-frequency vibrational modes of ${CH}_{3}^{+}$ isotopologues
journal, May 2018

Asvany, Oskar; Thorwirth, Sven; Redlich, Britta
Journal of Molecular Spectroscopy, Vol. 347
DOI: 10.1016/j.jms.2018.02.006

High-Resolution Spectroscopy of CH ₂ D ⁺ in a Cold 22-Pole Ion Trap
journal, March 2013

Gärtner, Sabrina; Krieg, Jürgen; Klemann, André
The Journal of Physical Chemistry A, Vol. 117, Issue 39
DOI: 10.1021/jp400258e

The discrete variable representation of a triatomic Hamiltonian in bond length–bond angle coordinates
journal, September 1992

Wei, Hua; Carrington, Tucker
The Journal of Chemical Physics, Vol. 97, Issue 5
DOI: 10.1063/1.463044

Matrix spectroscopy: Computation of interior eigenstates of large matrices using layered iteration
journal, April 1995

Wyatt, Robert E.
Physical Review E, Vol. 51, Issue 4
DOI: 10.1103/physreve.51.3643

A four dimensional quantum scattering study of the Cl+CH4⇌HCl+CH3 reaction via spectral transform iteration
journal, April 1999

Yu, Hua-Gen; Nyman, Gunnar
The Journal of Chemical Physics, Vol. 110, Issue 15
DOI: 10.1063/1.478627

Thermochemistry and Accurate Quantum Reaction Rate Calculations for H ₂ /HD/D ₂ + CH ₃ ^†
journal, October 2007

Nyman, Gunnar; van Harrevelt, Rob; Manthe, Uwe
The Journal of Physical Chemistry A, Vol. 111, Issue 41
DOI: 10.1021/jp071892t

Infrared photodissociation spectra of CH3+–Arn complexes (n=1–8)
journal, June 1998

Olkhov, Rouslan V.; Nizkorodov, Sergey A.; Dopfer, Otto
The Journal of Chemical Physics, Vol. 108, Issue 24
DOI: 10.1063/1.476465

Laboratory infrared spectra of CH2D(+) and HCCD(+) and predicted microwave transitions
journal, November 1991

Roesslein, Matthias; Jagod, Mary-Frances; Gabrys, Charles M.
The Astrophysical Journal, Vol. 382
DOI: 10.1086/186211

Submillimeter-wave spectrum of CH ₂ D ⁺
journal, June 2010

Amano, T.
Astronomy and Astrophysics, Vol. 516
DOI: 10.1051/0004-6361/201014946

Infrared spectroscopy of carbo‐ions. III. ν ₃ band of methyl cation CH ⁺ ₃
journal, January 1988

Crofton, Mark W.; Jagod, Mary‐Frances; Rehfuss, Brent D.
The Journal of Chemical Physics, Vol. 88, Issue 2
DOI: 10.1063/1.454194

Some H/D exchange reactions involved in the deuteration of interstellar molecules
journal, December 1982

Smith, D.; Adams, N. G.; Alge, E.
The Astrophysical Journal, Vol. 263
DOI: 10.1086/160487

Double resonance rotational spectroscopy of CH ₂ D ⁺
journal, September 2016

Töpfer, Matthias; Jusko, Pavol; Schlemmer, Stephan
Astronomy & Astrophysics, Vol. 593
DOI: 10.1051/0004-6361/201629038

High-resolution vibrational and rotational spectroscopy of CD 2 H + in a cryogenic ion trap
journal, February 2017

Jusko, Pavol; Stoffels, Alexander; Thorwirth, Sven
Journal of Molecular Spectroscopy, Vol. 332
DOI: 10.1016/j.jms.2016.10.017

Potential energy function and rotation-vibration energy levels of CH3+
journal, September 1991

Kraemer, W. P.; Špirko, V.
Journal of Molecular Spectroscopy, Vol. 149, Issue 1
DOI: 10.1016/0022-2852(91)90155-4

An iteration method for the solution of the eigenvalue problem of linear differential and integral operators
journal, October 1950

Lanczos, C.
Journal of Research of the National Bureau of Standards, Vol. 45, Issue 4
DOI: 10.6028/jres.045.026

Threshold Photoelectron Spectroscopy of the Methyl Radical Isotopomers, CH ₃ , CH ₂ D, CHD ₂ and CD ₃ : Synergy between VUV Synchrotron Radiation Experiments and Explicitly Correlated Coupled Cluster Calculations ^†
journal, April 2010

Cunha de Miranda, Bárbara K.; Alcaraz, Christian; Elhanine, Mohamed
The Journal of Physical Chemistry A, Vol. 114, Issue 14
DOI: 10.1021/jp909422q

Calculations of rovibrational energies and dipole transition intensities for polyatomic molecules using MULTIMODE
journal, December 2009

Carter, Stuart; Sharma, Amit R.; Bowman, Joel M.
The Journal of Chemical Physics, Vol. 131, Issue 22
DOI: 10.1063/1.3266577

"Heavy Electron" Photoelectron Spectroscopy: Rotationally Resolved Ion Pair Imaging of CH3+
journal, December 2001

Liu, X.
Science, Vol. 294, Issue 5551
DOI: 10.1126/science.1066595

How to extend the recursive residue generation method (RRGM) to the degenerate case?
journal, September 1985

Nauts, André
Chemical Physics Letters, Vol. 119, Issue 6
DOI: 10.1016/0009-2614(85)85382-3

Multi-layer Lanczos iteration approach to calculations of vibrational energies and dipole transition intensities for polyatomic molecules
journal, January 2015

Yu, Hua-Gen
The Journal of Chemical Physics, Vol. 142, Issue 4
DOI: 10.1063/1.4906492

Vibrational energy levels of methyl cation
journal, July 2002

Yu, Hua-Gen; Sears, Trevor J.
The Journal of Chemical Physics, Vol. 117, Issue 2
DOI: 10.1063/1.1483852

A General Variational Algorithm to Calculate Vibrational Energy Levels of Tetraatomic Molecules
journal, July 2002

Yu, Hua-Gen; Muckerman, James T.
Journal of Molecular Spectroscopy, Vol. 214, Issue 1
DOI: 10.1006/jmsp.2002.8569

Integrity basis for a second-order and a fourth-order tensor
journal, January 1982

Betten, Josef
International Journal of Mathematics and Mathematical Sciences, Vol. 5, Issue 1
DOI: 10.1155/S0161171282000088

A global electric dipole function of ammonia and isotopomers in the electronic ground state
journal, November 2003

Marquardt, Roberto; Quack, Martin; Thanopulos, Ioannis
The Journal of Chemical Physics, Vol. 119, Issue 20
DOI: 10.1063/1.1617272

Deuterium fractionation in dense interstellar clouds
journal, May 1989

Millar, T. J.; Bennett, A.; Herbst, Eric
The Astrophysical Journal, Vol. 340
DOI: 10.1086/167444

Similar Records in DOE PAGES and OSTI.GOV collections:

Calculations of the infrared and vibrational circular dichroism spectra of ethanol and its deuterated isotopomers

Journal Article Dothe, H ; Lowe, M A ; Alper, J S - Journal of Physical Chemistry; (USA)

The scaled quantum mechanical force field method together with the Stephens formalism for the evaluation of rotational strengths has been used to calculate infrared and vibrational circular dichroism (VCD) spectra of ethanol and its deuterated isotopomers. For the IR spectra, agreement between the calculated and experimental spectra is extremely good; the root-mean-square deviation between the calculated and experimental frequencies for all 12 isotopomers is 15 cm{sup {minus}1}. The calculated VCD spectra are also in good agreement with the experimental ones when the evaluation of the rotational strengths is carried out using the distributed origin gauge. Both the IR and VCDmore »« less
https://doi.org/10.1021/j100355a013
Assignments of the infrared and Raman spectra of the Os[sub 2]([mu][sub 2]-CHCH[sub 3]) group of [([mu][sub 2]-CHCH[sub 3])Os[sub 2](CO)[sub 8]] and of its d[sup 1] and d[sup 4] isotopologues as models for the spectra of such ethylidene groups on metal surfaces

Journal Article Anson, C E ; Sheppard, N ; Powell, D B ; ... - Journal of the American Chemical Society; (United States)

Procedures are described for the preparation of the d[sup 1] (CDCH[sub 3]) and d[sup 4] isotopologues of [([mu][sub 2]-CHCH[sub 3])-Os[sub 2](CO)[sub 8]] (1). Infrared and Raman spectra for the d[sup 0], d[sup 1], d[sup 4] molecules are analyzed, in comparison with those of CH[sub 3]CHCl[sub 2] and its deuterium-containing species, in order to characterize the vibrational spectrum of an ethylidene group bonded to metal atoms. Taking into account the effects of the metal-surface selection rule for species adsorbed on metal surfaces, a comparison is made between the interpreted spectra of 1 and a number of vibrational spectra in the literaturemore »« less
https://doi.org/10.1021/ja00086a039
MOLECULAR VIBRATION SPECTRA OF NAPTHALENE AND ITS DERIVATIVES. I. PREPARATION OF DEUTERATED NAPHTHALENES AND THEIR RAMAN SPECTRA (in German)

Journal Article Goubeau, J ; Luther, H ; Feldmann, K ; ... - Chemische Berichte (West Germany)
https://doi.org/10.1002/cber.19530860216
INFRARED SPECTRA AND MOLECULAR VIBRATIONS OF ETHYLENE GLYCOL AND DEUTERATED DERIVATIVES.

Journal Article Matsuura, H ; Miyazawa, T - Bull. Chem. Soc. Jap., 40: 85-94(Jan. 1967).
https://doi.org/10.1246/bcsj.40.85
Polarized infrared spectra of hydrogen-bonded systems by the stretched-polymer method. 2. Transition moment directions of the vibrations of normal and deuterated acetic acid dimers

Journal Article Ovaska, M - J. Phys. Chem.; (United States)

Transition moment directions of the vibrations of dimers of CH/sub 3/COOH, CH/sub 3/COOD, CD/sub 3/COOH, and CD/sub 3/COOD have been measured by using the stretched-polymer orientation method. O-H, C-O, and C=O stretching vibrations are directed almost parallel to the respective bonds. The OCO bending is observed to be directed above 30/sup 0/ from the long axis of the dimers. The rocking OCO vibration is directed almost parallel to the long axis of the dimers in each species. The OH (OD) bending is the only vibration which shows noticeable differences in the directions of transition moments between different isotopic forms. Themore »« less
https://doi.org/10.1021/j150668a047

Similar Records

Title: Infrared vibrational spectra of CH3+ and its deuterated isotopologues

Citation Formats

Infrared spectroscopy of carbo-ions: The ν1 and ν4 bands of CH2D+, and the ν1 band of CHD2+ journal, May 1992

Erratum to: Accelerating the calculation of the rovibrational energies of tetraatomic molecules using a two-layer Lanczos algorithm [Chem. Phys. Lett. 365 (2002) 189–196.] journal, January 2003

CH 2 D + , the Search for the Holy Grail journal, March 2013

Experimental Vibrational Zero-Point Energies: Diatomic Molecules journal, June 2007

Spectroscopy of the low-frequency vibrational modes of CH 3 + isotopologues journal, May 2018

High-Resolution Spectroscopy of CH 2 D + in a Cold 22-Pole Ion Trap journal, March 2013

The discrete variable representation of a triatomic Hamiltonian in bond length–bond angle coordinates journal, September 1992

Matrix spectroscopy: Computation of interior eigenstates of large matrices using layered iteration journal, April 1995

A four dimensional quantum scattering study of the Cl+CH4⇌HCl+CH3 reaction via spectral transform iteration journal, April 1999

Thermochemistry and Accurate Quantum Reaction Rate Calculations for H 2 /HD/D 2 + CH 3 † journal, October 2007

Infrared photodissociation spectra of CH3+–Arn complexes (n=1–8) journal, June 1998

Laboratory infrared spectra of CH2D(+) and HCCD(+) and predicted microwave transitions journal, November 1991

Submillimeter-wave spectrum of CH 2 D + journal, June 2010

Infrared spectroscopy of carbo‐ions. III. ν 3 band of methyl cation CH + 3 journal, January 1988

Some H/D exchange reactions involved in the deuteration of interstellar molecules journal, December 1982

Double resonance rotational spectroscopy of CH 2 D + journal, September 2016

High-resolution vibrational and rotational spectroscopy of CD 2 H + in a cryogenic ion trap journal, February 2017

Potential energy function and rotation-vibration energy levels of CH3+ journal, September 1991

An iteration method for the solution of the eigenvalue problem of linear differential and integral operators journal, October 1950

Threshold Photoelectron Spectroscopy of the Methyl Radical Isotopomers, CH 3 , CH 2 D, CHD 2 and CD 3 : Synergy between VUV Synchrotron Radiation Experiments and Explicitly Correlated Coupled Cluster Calculations † journal, April 2010

Calculations of rovibrational energies and dipole transition intensities for polyatomic molecules using MULTIMODE journal, December 2009

"Heavy Electron" Photoelectron Spectroscopy: Rotationally Resolved Ion Pair Imaging of CH3+ journal, December 2001

How to extend the recursive residue generation method (RRGM) to the degenerate case? journal, September 1985

Multi-layer Lanczos iteration approach to calculations of vibrational energies and dipole transition intensities for polyatomic molecules journal, January 2015

Vibrational energy levels of methyl cation journal, July 2002

A General Variational Algorithm to Calculate Vibrational Energy Levels of Tetraatomic Molecules journal, July 2002

Integrity basis for a second-order and a fourth-order tensor journal, January 1982

A global electric dipole function of ammonia and isotopomers in the electronic ground state journal, November 2003

Deuterium fractionation in dense interstellar clouds journal, May 1989

Infrared spectroscopy of carbo-ions: The ν1 and ν4 bands of CH2D+, and the ν1 band of CHD2+
journal, May 1992

Erratum to: Accelerating the calculation of the rovibrational energies of tetraatomic molecules using a two-layer Lanczos algorithm [Chem. Phys. Lett. 365 (2002) 189–196.]
journal, January 2003

CH ₂ D ⁺ , the Search for the Holy Grail
journal, March 2013

Experimental Vibrational Zero-Point Energies: Diatomic Molecules
journal, June 2007

Spectroscopy of the low-frequency vibrational modes of ${CH}_{3}^{+}$ isotopologues
journal, May 2018

High-Resolution Spectroscopy of CH ₂ D ⁺ in a Cold 22-Pole Ion Trap
journal, March 2013

The discrete variable representation of a triatomic Hamiltonian in bond length–bond angle coordinates
journal, September 1992

Matrix spectroscopy: Computation of interior eigenstates of large matrices using layered iteration
journal, April 1995

A four dimensional quantum scattering study of the Cl+CH4⇌HCl+CH3 reaction via spectral transform iteration
journal, April 1999

Thermochemistry and Accurate Quantum Reaction Rate Calculations for H ₂ /HD/D ₂ + CH ₃ ^†
journal, October 2007

Infrared photodissociation spectra of CH3+–Arn complexes (n=1–8)
journal, June 1998

Laboratory infrared spectra of CH2D(+) and HCCD(+) and predicted microwave transitions
journal, November 1991

Submillimeter-wave spectrum of CH ₂ D ⁺
journal, June 2010

Infrared spectroscopy of carbo‐ions. III. ν ₃ band of methyl cation CH ⁺ ₃
journal, January 1988

Some H/D exchange reactions involved in the deuteration of interstellar molecules
journal, December 1982

Double resonance rotational spectroscopy of CH ₂ D ⁺
journal, September 2016

High-resolution vibrational and rotational spectroscopy of CD 2 H + in a cryogenic ion trap
journal, February 2017

Potential energy function and rotation-vibration energy levels of CH3+
journal, September 1991

An iteration method for the solution of the eigenvalue problem of linear differential and integral operators
journal, October 1950

Threshold Photoelectron Spectroscopy of the Methyl Radical Isotopomers, CH ₃ , CH ₂ D, CHD ₂ and CD ₃ : Synergy between VUV Synchrotron Radiation Experiments and Explicitly Correlated Coupled Cluster Calculations ^†
journal, April 2010

Calculations of rovibrational energies and dipole transition intensities for polyatomic molecules using MULTIMODE
journal, December 2009

"Heavy Electron" Photoelectron Spectroscopy: Rotationally Resolved Ion Pair Imaging of CH3+
journal, December 2001

How to extend the recursive residue generation method (RRGM) to the degenerate case?
journal, September 1985

Multi-layer Lanczos iteration approach to calculations of vibrational energies and dipole transition intensities for polyatomic molecules
journal, January 2015

Vibrational energy levels of methyl cation
journal, July 2002

A General Variational Algorithm to Calculate Vibrational Energy Levels of Tetraatomic Molecules
journal, July 2002

Integrity basis for a second-order and a fourth-order tensor
journal, January 1982

A global electric dipole function of ammonia and isotopomers in the electronic ground state
journal, November 2003

Deuterium fractionation in dense interstellar clouds
journal, May 1989