An extended E$\otimes$e Jahn-Teller Hamiltonian for large-amplitude motion: Application to vibrational conical intersections in CH3SH and CH3OH

Dawadi, Mahesh B.; Thapaliya, Bishnu P.; Perry, David S.

doi:10.1063/1.4994699

Title: An extended E$$\otimes$$e Jahn-Teller Hamiltonian for large-amplitude motion: Application to vibrational conical intersections in CH₃SH and CH₃OH

Abstract

An extended E$$\otimes$$e Jahn-Teller Hamiltonian is presented for the case where the (slow) nuclear motion extends far from the symmetry point and may be described approximately as motion on a sphere. Rather than the traditional power series expansion in the displacement from the C_3v symmetry point, an expansion in the spherical harmonics is employed. Application is made to the vibrational Jahn-Teller effect in CH₃XH, with X = S, O, where the equilibrium CXH angles are 83° and 72°, respectively. In addition to the symmetry-required conical intersection (CI) at the C_3v symmetry point, ab initio calculations reveal sets of six symmetry-allowed vibrational CIs in each molecule. The CIs for each molecule are arranged differently in the large-amplitude space, and that difference is reflected in the infrared spectra. The CIs in CH₃SH are found in both eclipsed and staggered geometries, whereas those for CH₃OH are found only in the eclipsed geometry near the torsional saddle point. Finally, this difference between the two molecules is reflected in the respective high-resolution spectra in the CH stretch fundamental region.

Authors:

Dawadi, Mahesh B. ^[1]; Thapaliya, Bishnu P. ^[1]; Perry, David S. ^[1]

Univ. of Akron, OH (United States). Dept. of Chemistry

Publication Date:: Wed Jul 26 00:00:00 EDT 2017

Research Org.:: Univ. of Akron, Akron, Ohio (United States)

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

OSTI Identifier:: 1473887

Alternate Identifier(s):: OSTI ID: 1372713

Grant/Contract Number:: FG02-90ER14151

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Chemical Physics

Additional Journal Information:: Journal Volume: 147; Journal Issue: 4; Journal ID: ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats


                    Dawadi, Mahesh B., Thapaliya, Bishnu P., and Perry, David S. An extended E$\otimes$e Jahn-Teller Hamiltonian for large-amplitude motion: Application to vibrational conical intersections in CH3SH and CH3OH.  United States: N. p., 2017. 
Web.  doi:10.1063/1.4994699.

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                    Dawadi, Mahesh B., Thapaliya, Bishnu P., & Perry, David S. An extended E$\otimes$e Jahn-Teller Hamiltonian for large-amplitude motion: Application to vibrational conical intersections in CH3SH and CH3OH.  United States.  https://doi.org/10.1063/1.4994699

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                    Dawadi, Mahesh B., Thapaliya, Bishnu P., and Perry, David S. Wed .  
"An extended E$\otimes$e Jahn-Teller Hamiltonian for large-amplitude motion: Application to vibrational conical intersections in CH3SH and CH3OH".  United States.  https://doi.org/10.1063/1.4994699.  https://www.osti.gov/servlets/purl/1473887.

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@article{osti_1473887,

  title        = {An extended E$\otimes$e Jahn-Teller Hamiltonian for large-amplitude motion: Application to vibrational conical intersections in CH3SH and CH3OH},

  author       = {Dawadi, Mahesh B. and Thapaliya, Bishnu P. and Perry, David S.},

  abstractNote = {An extended E$\otimes$e Jahn-Teller Hamiltonian is presented for the case where the (slow) nuclear motion extends far from the symmetry point and may be described approximately as motion on a sphere. Rather than the traditional power series expansion in the displacement from the C3v symmetry point, an expansion in the spherical harmonics is employed. Application is made to the vibrational Jahn-Teller effect in CH3XH, with X = S, O, where the equilibrium CXH angles are 83° and 72°, respectively. In addition to the symmetry-required conical intersection (CI) at the C3v symmetry point, ab initio calculations reveal sets of six symmetry-allowed vibrational CIs in each molecule. The CIs for each molecule are arranged differently in the large-amplitude space, and that difference is reflected in the infrared spectra. The CIs in CH3SH are found in both eclipsed and staggered geometries, whereas those for CH3OH are found only in the eclipsed geometry near the torsional saddle point. Finally, this difference between the two molecules is reflected in the respective high-resolution spectra in the CH stretch fundamental region.},

  doi          = {10.1063/1.4994699},

  journal      = {Journal of Chemical Physics},

  number       = 4,

  volume       = 147,

  place        = {United States},

  year         = {Wed Jul 26 00:00:00 EDT 2017},

  month        = {Wed Jul 26 00:00:00 EDT 2017}

}

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Works referencing / citing this record:

FTIR synchrotron spectroscopy of the S–H stretching fundamental of the ¹² CH ₃ ³² SH species of methyl mercaptan
journal, March 2018

Lees, R. M.; Xu, Li-Hong; Twagirayezu, S.
Molecular Physics, Vol. 116, Issue 23-24
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Title: An extended E$$\otimes$$e Jahn-Teller Hamiltonian for large-amplitude motion: Application to vibrational conical intersections in CH3SH and CH3OH

Abstract

Citation Formats

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

Über die analytischen Eigenschaften von Gruppen linearer Transformationen und ihrer Darstellungen journal, December 1929

Quantum dynamics with sparse grids: A combination of Smolyak scheme and cubature. Application to methanol in full dimensionality journal, February 2014

High-order expansion of T2×t2 Jahn–Teller potential-energy surfaces in tetrahedral molecules journal, April 2010

Vibrational conical intersections in the water dimer journal, April 2013

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

Dynamic jahn—teller effect for degenerate states of coupled vibrations in van der waals complexes journal, March 1982

Nonadiabatic vibrational dynamics in the HCO2−⋅H2O complex journal, October 2015

Vibrational adiabaticity in chemical reactions journal, April 1990

The vibrational Jahn–Teller effect in E⊗e systems journal, October 2015

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

Vibrational Conical Intersections as a Mechanism of Ultrafast Vibrational Relaxation journal, October 2012

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

Specific Rate Constants of Unimolecular Processes II. Adiabatic Channel Model journal, March 1974

Generalization of Activated‐Complex Theory. III. Vibrational Adiabaticity, Separation of Variables, and a Connection with Analytical Mechanics journal, September 1965

Topological phase in molecular bound states: Application to the E ⊗ e system journal, September 1987

Competitive Decay at Two- and Three-State Conical Intersections in Excited-State Intramolecular Proton Transfer journal, April 2005

Methanol and deuterated species: Infrared data, valence force field, rotamers, and conformation journal, July 1974

Torsional Angle Definitions and Linear and Quadratic Force Field Variations along the Torsional Coordinate for CH3OH and CH3CHO journal, August 2002

Variational quantum approaches for computing vibrational energies of polyatomic molecules journal, August 2008

Isomerization Through Conical Intersections journal, May 2007

On the Symmetries of Spherical Harmonics journal, January 1954

Stability of polyatomic molecules in degenerate electronic states - I—Orbital degeneracy journal, July 1937

Higher order (A+E)⊗e pseudo-Jahn–Teller coupling journal, May 2005

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

Giant K -doubling and in-plane/out-of-plane mixing in the asymmetric methyl-bending bands of CH 3 SH journal, May 2017

Explorations of conical intersections and their ramifications for chemistry through the Jahn–Teller effect journal, January 2003

Quantum study of the internal rotation of methanol in full dimensionality (1+11D): a harmonic adiabatic approximation journal, May 2003

Ab initio study of fast small-amplitude vibrations as functions of slow large-amplitude motions in CD3OH and comparison to CH3OH journal, December 2017

Effects of higher order Jahn-Teller coupling on the nuclear dynamics journal, March 2004

IR and FTMW-IR Spectroscopy and Vibrational Relaxation Pathways in the CH Stretch Region of CH 3 OH and CH 3 OD journal, September 2011

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

Vibrational Coupling Pathways in Methanol As Revealed by Coherence-Converted Population Transfer Fourier Transform Microwave Infrared Double-Resonance Spectroscopy journal, July 2010

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

On the Symmetries of Spherical Harmonics journal, January 1963

Explorations of Conical Intersections and Their Ramifications for Chemistry Through the Jahn—Teller Effect journal, April 2003

Comparison of Independently Calculated Ab-Initio Normal-Mode Displacements for the Three c-h Stretching Vibrations of Methanol Along the Internal Rotation path conference, June 2014

Vibrational Conical Intersections as a Mechanism of Ultrafast Vibrational Relaxation text, January 2012

Nonadiabatic vibrational dynamics in the HCO$^-_2$⋅H$_2$O complex text, January 2015

Vibrational conical intersections in the water dimer text, January 2013

FTIR synchrotron spectroscopy of the S–H stretching fundamental of the 12 CH 3 32 SH species of methyl mercaptan journal, March 2018

Title: An extended E$$\otimes$$e Jahn-Teller Hamiltonian for large-amplitude motion: Application to vibrational conical intersections in CH₃SH and CH₃OH

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

Über die analytischen Eigenschaften von Gruppen linearer Transformationen und ihrer Darstellungen
journal, December 1929

Quantum dynamics with sparse grids: A combination of Smolyak scheme and cubature. Application to methanol in full dimensionality
journal, February 2014

High-order expansion of T2×t2 Jahn–Teller potential-energy surfaces in tetrahedral molecules
journal, April 2010

Vibrational conical intersections in the water dimer
journal, April 2013

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

Dynamic jahn—teller effect for degenerate states of coupled vibrations in van der waals complexes
journal, March 1982

Nonadiabatic vibrational dynamics in the HCO2−⋅H2O complex
journal, October 2015

Vibrational adiabaticity in chemical reactions
journal, April 1990

The vibrational Jahn–Teller effect in E⊗e systems
journal, October 2015

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

Vibrational Conical Intersections as a Mechanism of Ultrafast Vibrational Relaxation
journal, October 2012

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

Specific Rate Constants of Unimolecular Processes II. Adiabatic Channel Model
journal, March 1974

Generalization of Activated‐Complex Theory. III. Vibrational Adiabaticity, Separation of Variables, and a Connection with Analytical Mechanics
journal, September 1965

Topological phase in molecular bound states: Application to the E ⊗ e system
journal, September 1987

Competitive Decay at Two- and Three-State Conical Intersections in Excited-State Intramolecular Proton Transfer
journal, April 2005

Methanol and deuterated species: Infrared data, valence force field, rotamers, and conformation
journal, July 1974

Torsional Angle Definitions and Linear and Quadratic Force Field Variations along the Torsional Coordinate for CH3OH and CH3CHO
journal, August 2002

Variational quantum approaches for computing vibrational energies of polyatomic molecules
journal, August 2008

Isomerization Through Conical Intersections
journal, May 2007

On the Symmetries of Spherical Harmonics
journal, January 1954

Stability of polyatomic molecules in degenerate electronic states - I—Orbital degeneracy
journal, July 1937

Higher order (A+E)⊗e pseudo-Jahn–Teller coupling
journal, May 2005

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

Giant K -doubling and in-plane/out-of-plane mixing in the asymmetric methyl-bending bands of CH 3 SH
journal, May 2017

Explorations of conical intersections and their ramifications for chemistry through the Jahn–Teller effect
journal, January 2003

Quantum study of the internal rotation of methanol in full dimensionality (1+11D): a harmonic adiabatic approximation
journal, May 2003

Ab initio study of fast small-amplitude vibrations as functions of slow large-amplitude motions in CD3OH and comparison to CH3OH
journal, December 2017

Effects of higher order Jahn-Teller coupling on the nuclear dynamics
journal, March 2004

IR and FTMW-IR Spectroscopy and Vibrational Relaxation Pathways in the CH Stretch Region of CH ₃ OH and CH ₃ OD
journal, September 2011

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

Vibrational Coupling Pathways in Methanol As Revealed by Coherence-Converted Population Transfer Fourier Transform Microwave Infrared Double-Resonance Spectroscopy
journal, July 2010

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

On the Symmetries of Spherical Harmonics
journal, January 1963

Explorations of Conical Intersections and Their Ramifications for Chemistry Through the Jahn—Teller Effect
journal, April 2003

Comparison of Independently Calculated Ab-Initio Normal-Mode Displacements for the Three c-h Stretching Vibrations of Methanol Along the Internal Rotation path
conference, June 2014

Vibrational Conical Intersections as a Mechanism of Ultrafast Vibrational Relaxation
text, January 2012

Nonadiabatic vibrational dynamics in the HCO$^-_2$⋅H$_2$O complex
text, January 2015

Vibrational conical intersections in the water dimer
text, January 2013

FTIR synchrotron spectroscopy of the S–H stretching fundamental of the ¹² CH ₃ ³² SH species of methyl mercaptan
journal, March 2018