Communication: An accurate calculation of the S1 C2H2 cis-trans isomerization barrier height

doi:10.1063/1.4943865

Title: Communication: An accurate calculation of the S ₁ C ₂H ₂ cis-trans isomerization barrier height

Abstract

In this study, a high level ab initio calculation of the cis-trans isomerization barrier height in the first excited singlet electronic state of acetylene is found to agree very well with a recent experimental determination.

Authors:

^[1];

^[2]; Stanton, John F. ^[3]

Univ. of Colorado, Boulder, CO (United States). Dept. of Chemistry and Biochemistry
Univ. of Texas, Austin, TX (United States). Inst. for Computational Engineering and Sciences (ICES)
Univ. of Texas, Austin, TX (United States). Dept. of Chemistry and Biochemistry

Publication Date:: 2016-03-16

Research Org.:: Univ. of Texas, Austin, TX (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES); Welch Foundation, Houston, TX (United States); Arnold and Mabel Beckman Foundation, Irvine, CA (United States)

OSTI Identifier:: 1434580

Alternate Identifier(s):: OSTI ID: 1242311

Grant/Contract Number:: FG02-07ER15884; F-1283

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Chemical Physics

Additional Journal Information:: Journal Volume: 144; Journal Issue: 11; 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; Vibrational Spectroscopy; Isomerization; Ab initio calculations; Height Measurements; Electron Spectroscopy; Set Theory; Activation Energies; Manifolds; Transition State Theory; Vibrational States

Citation Formats


                    Baraban, Joshua H., Matthews, Devin A., and Stanton, John F. Communication: An accurate calculation of the S1 C2H2 cis-trans isomerization barrier height.  United States: N. p., 2016. 
        Web.  doi:10.1063/1.4943865.

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                    Baraban, Joshua H., Matthews, Devin A., & Stanton, John F. Communication: An accurate calculation of the S1 C2H2 cis-trans isomerization barrier height.  United States.  doi:10.1063/1.4943865.

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                    Baraban, Joshua H., Matthews, Devin A., and Stanton, John F. Wed .  
        "Communication: An accurate calculation of the S1 C2H2 cis-trans isomerization barrier height".  United States.  doi:10.1063/1.4943865.  https://www.osti.gov/servlets/purl/1434580.

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@article{osti_1434580,

  title        = {Communication: An accurate calculation of the S1 C2H2 cis-trans isomerization barrier height},

  author       = {Baraban, Joshua H. and Matthews, Devin A. and Stanton, John F.},

  abstractNote = {In this study, a high level ab initio calculation of the cis-trans isomerization barrier height in the first excited singlet electronic state of acetylene is found to agree very well with a recent experimental determination.},

  doi          = {10.1063/1.4943865},

  journal      = {Journal of Chemical Physics},

  number       = 11,

  volume       = 144,

  place        = {United States},

  year         = {2016},

  month        = {3}

}

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DOI: 10.1063/1.4943865

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Works referenced in this record:

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McCaslin, Laura; Stanton, John
Molecular Physics, Vol. 111, Issue 9-11
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Anharmonic force fields of cis - and trans -S ₁ C ₂ H ₂
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Baraban, J. H.; Stanton, J. F.; Merer, A. J.
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The Ã ¹ A _u state of acetylene: ungerade vibrational levels in the region 45,800–46,550 cm ⁻¹
journal, July 2012

Baraban, Joshua H.; Changala, P. Bryan; Merer, Anthony J.
Molecular Physics, Vol. 110, Issue 21-22
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New vibrational assignments in the Ā ¹ A _u -[Xtilde] ¹ Σ ⁺ _g electronic transition of acetylene, C ₂ H ₂ : the v′ ₁ frequency
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Merer, Anthony J.; Yamakita, Nami; Tsuchiya, Soji
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Calculation of excited-state properties using general coupled-cluster and configuration-interaction models
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Kállay, Mihály; Gauss, Jürgen
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journal, July 1994

Stanton, John F.; Huang, Chang‐Ming; Szalay, Péter G.
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DOI: 10.1063/1.468142

General contraction of Gaussian basis sets. I. Atomic natural orbitals for first‐ and second‐row atoms
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Cis-trans isomerization in the S ₁ state of acetylene: Identification of cis-well vibrational levels
journal, June 2011

Merer, Anthony J.; Steeves, Adam H.; Baraban, Joshua H.
The Journal of Chemical Physics, Vol. 134, Issue 24
DOI: 10.1063/1.3599091

Laser-Induced Fluorescence Study of the S ₁ State of Doubly-Substituted ¹³ C Acetylene and Harmonic Force Field Determination
journal, September 2013

Jiang, Jun; Baraban, Joshua H.; Park, G. Barratt
The Journal of Physical Chemistry A, Vol. 117, Issue 50
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Spectroscopic characterization of isomerization transition states
journal, December 2015

Baraban, J. H.; Changala, P. B.; Mellau, G. C.
Science, Vol. 350, Issue 6266
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Reduced dimension rovibrational variational calculations of the S ₁ state of C ₂ H ₂ . II. The S ₁ rovibrational manifold and the effects of isomerization
journal, January 2014

Changala, P. Bryan; Baraban, Joshua H.; Stanton, John F.
The Journal of Chemical Physics, Vol. 140, Issue 2
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A theoretical study of the photodissociation of acetylene in its lowest excited singlet state
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Osamura, Yoshihiro; Mitsuhashi, Fujiko; Iwata, Suehiro
Chemical Physics Letters, Vol. 164, Issue 2-3
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Reduced dimension discrete variable representation study of cis–trans isomerization in the S ₁ state of C ₂ H ₂
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Baraban, J. H.; Beck, A. R.; Steeves, A. H.
The Journal of Chemical Physics, Vol. 134, Issue 24
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Non-orthogonal spin-adaptation of coupled cluster methods: A new implementation of methods including quadruple excitations
journal, February 2015

Matthews, Devin A.; Stanton, John F.
The Journal of Chemical Physics, Vol. 142, Issue 6
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Similar Records

Title: Communication: An accurate calculation of the S 1 C 2H 2 cis-trans isomerization barrier height

Abstract

Citation Formats

Calculation of fundamental frequencies for small polyatomic molecules: a comparison between correlation consistent and atomic natural orbital basis sets journal, May 2013

Anharmonic force fields of cis - and trans -S 1 C 2 H 2 journal, July 2012

The Ã 1 A u state of acetylene: ungerade vibrational levels in the region 45,800–46,550 cm −1 journal, July 2012

New vibrational assignments in the Ā 1 A u -[Xtilde] 1 Σ + g electronic transition of acetylene, C 2 H 2 : the v′ 1 frequency journal, February 2003

Calculation of excited-state properties using general coupled-cluster and configuration-interaction models journal, November 2004

Stationary points on the S 1 potential energy surface of C 2 H 2 journal, July 1994

General contraction of Gaussian basis sets. I. Atomic natural orbitals for first‐ and second‐row atoms journal, April 1987

Cis-trans isomerization in the S 1 state of acetylene: Identification of cis-well vibrational levels journal, June 2011

Laser-Induced Fluorescence Study of the S 1 State of Doubly-Substituted 13 C Acetylene and Harmonic Force Field Determination journal, September 2013

Spectroscopic characterization of isomerization transition states journal, December 2015

Reduced dimension rovibrational variational calculations of the S 1 state of C 2 H 2 . II. The S 1 rovibrational manifold and the effects of isomerization journal, January 2014

A theoretical study of the photodissociation of acetylene in its lowest excited singlet state journal, December 1989

Reduced dimension discrete variable representation study of cis–trans isomerization in the S 1 state of C 2 H 2 journal, June 2011

Non-orthogonal spin-adaptation of coupled cluster methods: A new implementation of methods including quadruple excitations journal, February 2015

Title: Communication: An accurate calculation of the S ₁ C ₂H ₂ cis-trans isomerization barrier height

Calculation of fundamental frequencies for small polyatomic molecules: a comparison between correlation consistent and atomic natural orbital basis sets
journal, May 2013

Anharmonic force fields of cis - and trans -S ₁ C ₂ H ₂
journal, July 2012

The Ã ¹ A _u state of acetylene: ungerade vibrational levels in the region 45,800–46,550 cm ⁻¹
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New vibrational assignments in the Ā ¹ A _u -[Xtilde] ¹ Σ ⁺ _g electronic transition of acetylene, C ₂ H ₂ : the v′ ₁ frequency
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Stationary points on the S ₁ potential energy surface of C ₂ H ₂
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journal, September 2013

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Reduced dimension rovibrational variational calculations of the S ₁ state of C ₂ H ₂ . II. The S ₁ rovibrational manifold and the effects of isomerization
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