Contrasting patterns of coupling between the CH stretches and the large-amplitude motions in the molecules, CH3NH2, CH3OH2+ and CH3CH2

Dawadi, Mahesh B.; Bhatta, Ram S.; Perry, David S.

doi:10.1016/j.cplett.2015.02.009

Title: Contrasting patterns of coupling between the CH stretches and the large-amplitude motions in the molecules, CH3NH2, CH3OH2+ and CH3CH2

Authors:: Dawadi, Mahesh B.; Bhatta, Ram S.; Perry, David S.

Publication Date:: Sun Mar 01 00:00:00 EST 2015

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1336958

Grant/Contract Number:: FG02-90ER14151

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Chemical Physics Letters

Additional Journal Information:: Journal Name: Chemical Physics Letters Journal Volume: 624 Journal Issue: C; Journal ID: ISSN 0009-2614

Publisher:: Elsevier

Country of Publication:: Netherlands

Language:: English

Citation Formats


                    Dawadi, Mahesh B., Bhatta, Ram S., and Perry, David S. Contrasting patterns of coupling between the CH stretches and the large-amplitude motions in the molecules, CH3NH2, CH3OH2+ and CH3CH2.  Netherlands: N. p., 2015. 
Web.  doi:10.1016/j.cplett.2015.02.009.

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                    Dawadi, Mahesh B., Bhatta, Ram S., & Perry, David S. Contrasting patterns of coupling between the CH stretches and the large-amplitude motions in the molecules, CH3NH2, CH3OH2+ and CH3CH2.  Netherlands.  https://doi.org/10.1016/j.cplett.2015.02.009

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                    Dawadi, Mahesh B., Bhatta, Ram S., and Perry, David S. Sun .  
"Contrasting patterns of coupling between the CH stretches and the large-amplitude motions in the molecules, CH3NH2, CH3OH2+ and CH3CH2".  Netherlands.  https://doi.org/10.1016/j.cplett.2015.02.009.

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@article{osti_1336958,

  title        = {Contrasting patterns of coupling between the CH stretches and the large-amplitude motions in the molecules, CH3NH2, CH3OH2+ and CH3CH2},

  author       = {Dawadi, Mahesh B. and Bhatta, Ram S. and Perry, David S.},

  abstractNote = {},

  doi          = {10.1016/j.cplett.2015.02.009},

  journal      = {Chemical Physics Letters},

  number       = C,

  volume       = 624,

  place        = {Netherlands},

  year         = {Sun Mar 01 00:00:00 EST 2015},

  month        = {Sun Mar 01 00:00:00 EST 2015}

}

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Works referenced in this record:

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Comparison of independently calculated ab initio normal-mode displacements for the three C–H stretching vibrations of methanol along the internal rotation path
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An internal coordinate model of coupling between the torsion and C–H vibrations in methanol
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Wang, Xiaoliang; Perry, David S.
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A comparative ab initio study of torsion–inversion coupling in CH3NH2, and
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Bhatta, Ram S.; Gao, Amy; Perry, David S.
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Novel patterns of torsion-inversion-rotation energy levels in the ν ₁₁ asymmetric CH-stretch spectrum of methylamine
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Dawadi, Mahesh B.; Michael Lindsay, C.; Chirokolava, Andrei
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CH stretch/internal rotor dynamics in ethyl radical: High-resolution spectroscopy in the CH3-stretch manifold
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Häber, Thomas; Blair, Andrew C.; Nesbitt, David J.
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Sub-Doppler Infrared Spectra and Torsion–Rotation Energy Manifold of Methanol in the CH-Stretch Fundamental Region
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Torsion-vibration coupling in methanol: The adiabatic approximation and intramolecular vibrational redistribution scaling
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The adiabatic approximation as a diagnostic tool for torsion–vibration dynamics
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Torsional Splittings in Small-Amplitude Vibrational Fundamental States of Methanol-Type Molecules
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Reinvestigation of the microwave spectrum of 2-methylmalonaldehyde
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On the physical interpretation of ab initio normal-mode coordinates for the three C–H stretching vibrations of methanol along the internal-rotation path
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Xu, Li-Hong; Hougen, Jon T.; Lees, R. M.
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Torsion–Inversion Tunneling Patterns in the CH-Stretch Vibrationally Excited States of the G ₁₂ Family of Molecules Including Methylamine
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Dawadi, Mahesh B.; Bhatta, Ram S.; Perry, David S.
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Communication: Conical intersections between vibrationally adiabatic surfaces in methanol
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Dawadi, Mahesh B.; Perry, David S.
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Title: Contrasting patterns of coupling between the CH stretches and the large-amplitude motions in the molecules, CH3NH2, CH3OH2+ and CH3CH2

Citation Formats

Theoretical studies of the potential surface and vibrational spectroscopy of CH3OH and its deuterated analogs journal, May 2005

An ab initio calculation of the rotation and internal-rotation energy levels of the ethyl radical journal, January 1998

Ab initio calculations of mode selective tunneling dynamics in 12CH3OH and 13CH3OH journal, September 2003

Comparison of independently calculated ab initio normal-mode displacements for the three C–H stretching vibrations of methanol along the internal rotation path journal, May 2014

Infrared spectrum of the CH2 out-of-plane fundamental of C2H5 journal, November 1999

Vibrational effects on the torsional motion of ethyl radical journal, November 1999

Amino wagging and inversion in methylamines journal, January 1967

Full dimensional theoretical study of the torsion-vibration eigenstates and torsional splittings of CH3OH journal, December 2003

Inversion-torsional motion in the ethyl radical journal, January 2014

Vibrational Levels of Methanol Calculated by the Reaction Path Version of MULTIMODE, Using an ab initio, Full-Dimensional Potential † journal, August 2007

The geometry and inversion-internal rotation potential function of methylamine journal, January 1989

Microwave Investigation of Hindered Rotation and Inversion of Methylamine journal, August 1954

An internal coordinate model of coupling between the torsion and C–H vibrations in methanol journal, December 1998

A comparative ab initio study of torsion–inversion coupling in CH3NH2, and journal, February 2010

Novel patterns of torsion-inversion-rotation energy levels in the ν 11 asymmetric CH-stretch spectrum of methylamine journal, March 2013

CH stretch/internal rotor dynamics in ethyl radical: High-resolution spectroscopy in the CH3-stretch manifold journal, February 2006

The torsional-wagging tunneling problem and the torsional-wagging-rotational problem in methylamine journal, February 1987

Sub-Doppler Infrared Spectra and Torsion–Rotation Energy Manifold of Methanol in the CH-Stretch Fundamental Region journal, September 1997

Torsion-vibration coupling in methanol: The adiabatic approximation and intramolecular vibrational redistribution scaling journal, September 2006

The adiabatic approximation as a diagnostic tool for torsion–vibration dynamics journal, September 2009

Torsional Splittings in Small-Amplitude Vibrational Fundamental States of Methanol-Type Molecules journal, May 2001

Reinvestigation of the microwave spectrum of 2-methylmalonaldehyde journal, September 2008

On the physical interpretation of ab initio normal-mode coordinates for the three C–H stretching vibrations of methanol along the internal-rotation path journal, November 2013

Torsion–Inversion Tunneling Patterns in the CH-Stretch Vibrationally Excited States of the G 12 Family of Molecules Including Methylamine journal, August 2013

Communication: Conical intersections between vibrationally adiabatic surfaces in methanol journal, April 2014

Theoretical studies of the potential surface and vibrational spectroscopy of CH3OH and its deuterated analogs
journal, May 2005

An ab initio calculation of the rotation and internal-rotation energy levels of the ethyl radical
journal, January 1998

Ab initio calculations of mode selective tunneling dynamics in 12CH3OH and 13CH3OH
journal, September 2003

Comparison of independently calculated ab initio normal-mode displacements for the three C–H stretching vibrations of methanol along the internal rotation path
journal, May 2014

Infrared spectrum of the CH2 out-of-plane fundamental of C2H5
journal, November 1999

Vibrational effects on the torsional motion of ethyl radical
journal, November 1999

Amino wagging and inversion in methylamines
journal, January 1967

Full dimensional theoretical study of the torsion-vibration eigenstates and torsional splittings of CH3OH
journal, December 2003

Inversion-torsional motion in the ethyl radical
journal, January 2014

Vibrational Levels of Methanol Calculated by the Reaction Path Version of MULTIMODE, Using an ab initio, Full-Dimensional Potential ^†
journal, August 2007

The geometry and inversion-internal rotation potential function of methylamine
journal, January 1989

Microwave Investigation of Hindered Rotation and Inversion of Methylamine
journal, August 1954

An internal coordinate model of coupling between the torsion and C–H vibrations in methanol
journal, December 1998

A comparative ab initio study of torsion–inversion coupling in CH3NH2, and
journal, February 2010

Novel patterns of torsion-inversion-rotation energy levels in the ν ₁₁ asymmetric CH-stretch spectrum of methylamine
journal, March 2013

CH stretch/internal rotor dynamics in ethyl radical: High-resolution spectroscopy in the CH3-stretch manifold
journal, February 2006

The torsional-wagging tunneling problem and the torsional-wagging-rotational problem in methylamine
journal, February 1987

Sub-Doppler Infrared Spectra and Torsion–Rotation Energy Manifold of Methanol in the CH-Stretch Fundamental Region
journal, September 1997

Torsion-vibration coupling in methanol: The adiabatic approximation and intramolecular vibrational redistribution scaling
journal, September 2006

The adiabatic approximation as a diagnostic tool for torsion–vibration dynamics
journal, September 2009

Torsional Splittings in Small-Amplitude Vibrational Fundamental States of Methanol-Type Molecules
journal, May 2001

Reinvestigation of the microwave spectrum of 2-methylmalonaldehyde
journal, September 2008

On the physical interpretation of ab initio normal-mode coordinates for the three C–H stretching vibrations of methanol along the internal-rotation path
journal, November 2013

Torsion–Inversion Tunneling Patterns in the CH-Stretch Vibrationally Excited States of the G ₁₂ Family of Molecules Including Methylamine
journal, August 2013

Communication: Conical intersections between vibrationally adiabatic surfaces in methanol
journal, April 2014