Proton-coupled electron transfer in [pyridine·(H2O)n]–, n = 3, 4, clusters

Archer, Kaye A.; Jordan, Kenneth D.

doi:10.1016/j.cplett.2016.08.078

Title: Proton-coupled electron transfer in [pyridine·(H₂O)_n]^–, n = 3, 4, clusters

Abstract

The equation-of-motion method is used to map out one-dimensional potentials for proton coupled electron transfer in the [pyridine • (H₂O)_n]^–, n = 3, 4, clusters. In both cases there is an avoided crossing between valence-type pyridinyl •(OH^–) (H₂O)_n-1 and dipole–bound pyridine • (H₂O)_n^– anion species. Here, for the n = 3 cluster, the mixing is sufficiently strong that both limiting structures are predicted to be sampled in the vibrational zero-point level.

Authors:

Archer, Kaye A. ^[1]; Jordan, Kenneth D. ^[1]

Univ. of Pittsburgh, PA (United States)

Publication Date:: Thu Sep 01 00:00:00 EDT 2016

Research Org.:: Univ. of Pittsburgh, PA (United States)

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

OSTI Identifier:: 1764010

Alternate Identifier(s):: OSTI ID: 1359001

Grant/Contract Number:: FG02-00ER15066; FG02-06ER15066

Resource Type:: Accepted Manuscript

Journal Name:: Chemical Physics Letters

Additional Journal Information:: Journal Volume: 661; Journal ID: ISSN 0009-2614

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; proton-coupled electron transfer

Citation Formats


                    Archer, Kaye A., and Jordan, Kenneth D. Proton-coupled electron transfer in [pyridine·(H2O)n]–, n = 3, 4, clusters.  United States: N. p., 2016. 
Web.  doi:10.1016/j.cplett.2016.08.078.

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                    Archer, Kaye A., & Jordan, Kenneth D. Proton-coupled electron transfer in [pyridine·(H2O)n]–, n = 3, 4, clusters.  United States.  https://doi.org/10.1016/j.cplett.2016.08.078

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                    Archer, Kaye A., and Jordan, Kenneth D. Thu .  
"Proton-coupled electron transfer in [pyridine·(H2O)n]–, n = 3, 4, clusters".  United States.  https://doi.org/10.1016/j.cplett.2016.08.078.  https://www.osti.gov/servlets/purl/1764010.

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@article{osti_1764010,

  title        = {Proton-coupled electron transfer in [pyridine·(H2O)n]–, n = 3, 4, clusters},

  author       = {Archer, Kaye A. and Jordan, Kenneth D.},

  abstractNote = {The equation-of-motion method is used to map out one-dimensional potentials for proton coupled electron transfer in the [pyridine • (H2O)n]–, n = 3, 4, clusters. In both cases there is an avoided crossing between valence-type pyridinyl •(OH–) (H2O)n-1 and dipole–bound pyridine • (H2O)n– anion species. Here, for the n = 3 cluster, the mixing is sufficiently strong that both limiting structures are predicted to be sampled in the vibrational zero-point level.},

  doi          = {10.1016/j.cplett.2016.08.078},

  journal      = {Chemical Physics Letters},

  number       = ,

  volume       = 661,

  place        = {United States},

  year         = {Thu Sep 01 00:00:00 EDT 2016},

  month        = {Thu Sep 01 00:00:00 EDT 2016}

}

Copy to clipboard

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Works referenced in this record:

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Title: Proton-coupled electron transfer in [pyridine·(H2O)n]–, n = 3, 4, clusters

Abstract

Citation Formats

Water network-mediated, electron-induced proton transfer in [C5H5N ⋅ (H2O)n]− clusters journal, October 2015

The Capture of Negative Mesotrons in Matter journal, September 1947

T HEORY OF D IPOLE -B OUND A NIONS journal, October 2003

Temporary negative ions and electron affinities of benzene and N ‐heterocyclic molecules: pyridine, pyridazine, pyrimidine, pyrazine, and s ‐triazine journal, March 1975

Infrared Spectrum and Structural Assignment of the Water Trimer Anion † journal, December 2005

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Equation of motion coupled cluster method for electron attachment journal, March 1995

The equation of motion coupled‐cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties journal, May 1993

Perturbative treatment of the similarity transformed Hamiltonian in equation‐of‐motion coupled‐cluster approximations journal, July 1995

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen journal, January 1989

Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions journal, May 1992

Benchmark Calculations of the Energies for Binding Excess Electrons to Water Clusters journal, February 2012

General atomic and molecular electronic structure system journal, November 1993

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The influence of polarization functions on molecular orbital hydrogenation energies journal, January 1973

Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules journal, March 1972

Title: Proton-coupled electron transfer in [pyridine·(H₂O)_n]^–, n = 3, 4, clusters

Water network-mediated, electron-induced proton transfer in [C5H5N ⋅ (H2O)n]− clusters
journal, October 2015

The Capture of Negative Mesotrons in Matter
journal, September 1947

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journal, October 2003

Temporary negative ions and electron affinities of benzene and N ‐heterocyclic molecules: pyridine, pyridazine, pyrimidine, pyrazine, and s ‐triazine
journal, March 1975

Infrared Spectrum and Structural Assignment of the Water Trimer Anion ^†
journal, December 2005

Theoretical models incorporating electron correlation
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Open‐shell coupled‐cluster theory
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Open‐shell restricted Hartree–Fock perturbation theory: Some considerations and comparisons
journal, May 1994

Equation of motion coupled cluster method for electron attachment
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The equation of motion coupled‐cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties
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Perturbative treatment of the similarity transformed Hamiltonian in equation‐of‐motion coupled‐cluster approximations
journal, July 1995

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
journal, January 1989

Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions
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Benchmark Calculations of the Energies for Binding Excess Electrons to Water Clusters
journal, February 2012

General atomic and molecular electronic structure system
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The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
journal, July 2007

The influence of polarization functions on molecular orbital hydrogenation energies
journal, January 1973

Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules
journal, March 1972