Two-Dimensional Adiabatic Model for Calculating Progressions Resulting from Stretch–Rock Coupling in Vibrational Spectra of Anion–Water Complexes

Henderson, Elva V.; Jordan, Kenneth D.

doi:10.1021/acs.jpclett.1c01625

Two-Dimensional Adiabatic Model for Calculating Progressions Resulting from Stretch–Rock Coupling in Vibrational Spectra of Anion–Water Complexes

Journal Article · 06 July 2021 · Journal of Physical Chemistry Letters

DOI:https://doi.org/10.1021/acs.jpclett.1c01625· OSTI ID:1853712

Henderson, Elva V. ^[1]; ^[1]

Department of Chemistry, University of Pittsburgh, Pittsburgh, Pennsylvania 15260, United States

Not provided.

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

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: SC0021065

OSTI ID:: 1853712

Journal Information:: Journal of Physical Chemistry Letters, Vol. 12, Issue 27; ISSN 1948-7185

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

References (23)

Vibrational Spectroscopy of the Water–Nitrate Complex in the O–H Stretching Region Heine, Nadja; Kratz, Eric G.; Bergmann, Risshu The Journal of Physical Chemistry A, Vol. 118, Issue 37 https://doi.org/10.1021/jp500964j	journal	April 2014
Infrared Signatures of a Water Molecule Attached to Triatomic Domains of Molecular Anions: Evolution of the H-bonding Configuration with Domain Length Robertson, William H.; Price, Erica A.; Weber, J. Mathias The Journal of Physical Chemistry A, Vol. 107, Issue 34 https://doi.org/10.1021/jp030474v	journal	August 2003
Large anharmonic effects in the infrared spectra of the symmetrical CH3NO2−⋅(H2O) and CH3CO2−⋅(H2O) complexes Myshakin, Evgeniy M.; Jordan, Kenneth D.; Sibert, Edwin L. The Journal of Chemical Physics, Vol. 119, Issue 19 https://doi.org/10.1063/1.1616918	journal	November 2003
Unraveling the Anomalous Solvatochromic Response of the Formate Ion Vibrational Spectrum: An Infrared, Ar-Tagging Study of the HCO ₂ ^¯ , DCO ₂ ^¯ , and HCO ₂ ^¯ ·H ₂ O Ions Gerardi, Helen K.; DeBlase, Andrew F.; Su, Xiaoge The Journal of Physical Chemistry Letters, Vol. 2, Issue 19 https://doi.org/10.1021/jz200937v	journal	September 2011
One-Dimensional Adiabatic Model Approach for Calculating Progressions in Vibrational Spectra of Ion–Water Complexes Henderson, Bryan V.; Jordan, Kenneth D. The Journal of Physical Chemistry A, Vol. 123, Issue 32 https://doi.org/10.1021/acs.jpca.9b04157	journal	July 2019
Note on an Approximation Treatment for Many-Electron Systems Møller, Chr.; Plesset, M. S. Physical Review, Vol. 46, Issue 7 https://doi.org/10.1103/PhysRev.46.618	journal	October 1934
Integral-direct electron correlation methods Schutz, Martin; Lindh, Roland; Werner, Hans-JOACHIM Molecular Physics, Vol. 96, Issue 4 https://doi.org/10.1080/00268979909483008	journal	February 1999
Auxiliary basis sets to approximate Coulomb potentials Eichkorn, Karin; Treutler, Oliver; Öhm, Holger Chemical Physics Letters, Vol. 240, Issue 4 https://doi.org/10.1016/0009-2614(95)00621-A	journal	June 1995
Auxiliary basis sets for main row atoms and transition metals and their use to approximate Coulomb potentials Eichkorn, Karin; Weigend, Florian; Treutler, Oliver Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 97, Issue 1-4 https://doi.org/10.1007/s002140050244	journal	October 1997
RI-MP2: first derivatives and global consistency Weigend, Florian; Häser, Marco Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 97, Issue 1-4 https://doi.org/10.1007/s002140050269	journal	October 1997
RI-MP2: optimized auxiliary basis sets and demonstration of efficiency Weigend, Florian; Häser, Marco; Patzelt, Holger Chemical Physics Letters, Vol. 294, Issue 1-3 https://doi.org/10.1016/S0009-2614(98)00862-8	journal	September 1998
A fully direct RI-HF algorithm: Implementation, optimised auxiliary basis sets, demonstration of accuracy and efficiency Weigend, Florian Physical Chemistry Chemical Physics, Vol. 4, Issue 18 https://doi.org/10.1039/b204199p	journal	August 2002
Accurate Coulomb-fitting basis sets for H to Rn Weigend, Florian Physical Chemistry Chemical Physics, Vol. 8, Issue 9 https://doi.org/10.1039/b515623h	journal	January 2006
Distributed memory parallel implementation of energies and gradients for second-order Møller–Plesset perturbation theory with the resolution-of-the-identity approximation Hättig, Christof; Hellweg, Arnim; Köhn, Andreas Physical Chemistry Chemical Physics, Vol. 8, Issue 10 https://doi.org/10.1039/b515355g	journal	January 2006
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen Dunning, Thom H. The Journal of Chemical Physics, Vol. 90, Issue 2 https://doi.org/10.1063/1.456153	journal	January 1989
Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions Kendall, Rick A.; Dunning, Thom H.; Harrison, Robert J. The Journal of Chemical Physics, Vol. 96, Issue 9 https://doi.org/10.1063/1.462569	journal	May 1992
The Molpro quantum chemistry package Werner, Hans-Joachim; Knowles, Peter J.; Manby, Frederick R. The Journal of Chemical Physics, Vol. 152, Issue 14 https://doi.org/10.1063/5.0005081	journal	April 2020
Molpro: a general-purpose quantum chemistry program package: Molpro Werner, Hans-Joachim; Knowles, Peter J.; Knizia, Gerald Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 2 https://doi.org/10.1002/wcms.82	journal	July 2011
Grid methods for solving the Schrödinger equation and time dependent quantum dynamics of molecular photofragmentation and reactive scattering processes Balint-Kurti, Gabriel G.; Dixon, Richard N.; Marston, C. Clay International Reviews in Physical Chemistry, Vol. 11, Issue 2 https://doi.org/10.1080/01442359209353274	journal	September 1992
Fourier Grid Hamiltonian Method for Solving the Vibrational Schrödinger Equation in Internal Coordinates: Theory and Test Applications Stare, Jernej; Balint-Kurti, Gabriel G. The Journal of Physical Chemistry A, Vol. 107, Issue 37 https://doi.org/10.1021/jp034440z	journal	June 2003
A Method of Obtaining the Expanded Secular Equation for the Vibration Frequencies of a Molecule Wilson, E. Bright The Journal of Chemical Physics, Vol. 7, Issue 11 https://doi.org/10.1063/1.1750363	journal	November 1939
Quantum-Mechanically Correct Form of Hamiltonian Function for Conservative Systems Podolsky, Boris Physical Review, Vol. 32, Issue 5 https://doi.org/10.1103/PhysRev.32.812	journal	November 1928
Nonadiabatic vibrational dynamics in the HCO2−⋅H2O complex Hamm, Peter; Stock, Gerhard The Journal of Chemical Physics, Vol. 143, Issue 13 https://doi.org/10.1063/1.4932189	journal	October 2015

Similar Records

One-Dimensional Adiabatic Model Approach for Calculating Progressions in Vibrational Spectra of Ion–Water Complexes

Journal Article · 2019 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory · OSTI ID:1598531

Henderson, Bryan V.; Jordan, Kenneth D.

Twist and Stretch: Assignment and Surface Charge Sensitivity of a Water Combination Band and Its Implications for Vibrational Sum Frequency Spectra Interpretations

Journal Article · 2021 · Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry · OSTI ID:1851885

Altman, Rebecca M.; Richmond, Geraldine L.

Vibronic coupling in energy transfer dynamics and two-dimensional electronic–vibrational spectra

Journal Article · 2021 · Journal of Chemical Physics · OSTI ID:1819172

Arsenault, Eric A.; Schile, Addison J.; Limmer, David T.; +1 more

Related Subjects

Chemistry
Science & Technology - Other Topics
Materials Science
Physics

Two-Dimensional Adiabatic Model for Calculating Progressions Resulting from Stretch–Rock Coupling in Vibrational Spectra of Anion–Water Complexes

Citation Formats

References (23)

Similar Records

Related Subjects