Full-dimensional, high-level ab initio potential energy surfaces for H2(H2O) and H2(H2O)2 with application to hydrogen clathrate hydrates
- Authors:
-
- Cherry L. Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, Georgia 30322, USA
- Publication Date:
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1229635
- Grant/Contract Number:
- FG02-97ER14782
- Resource Type:
- Publisher's Accepted Manuscript
- Journal Name:
- The Journal of Chemical Physics
- Additional Journal Information:
- Journal Name: The Journal of Chemical Physics Journal Volume: 143 Journal Issue: 8; Journal ID: ISSN 0021-9606
- Publisher:
- American Institute of Physics
- Country of Publication:
- United States
- Language:
- English
Citation Formats
Homayoon, Zahra, Conte, Riccardo, Qu, Chen, and Bowman, Joel M. Full-dimensional, high-level ab initio potential energy surfaces for H2(H2O) and H2(H2O)2 with application to hydrogen clathrate hydrates. United States: N. p., 2015.
Web. doi:10.1063/1.4929338.
Homayoon, Zahra, Conte, Riccardo, Qu, Chen, & Bowman, Joel M. Full-dimensional, high-level ab initio potential energy surfaces for H2(H2O) and H2(H2O)2 with application to hydrogen clathrate hydrates. United States. https://doi.org/10.1063/1.4929338
Homayoon, Zahra, Conte, Riccardo, Qu, Chen, and Bowman, Joel M. Mon .
"Full-dimensional, high-level ab initio potential energy surfaces for H2(H2O) and H2(H2O)2 with application to hydrogen clathrate hydrates". United States. https://doi.org/10.1063/1.4929338.
@article{osti_1229635,
title = {Full-dimensional, high-level ab initio potential energy surfaces for H2(H2O) and H2(H2O)2 with application to hydrogen clathrate hydrates},
author = {Homayoon, Zahra and Conte, Riccardo and Qu, Chen and Bowman, Joel M.},
abstractNote = {},
doi = {10.1063/1.4929338},
journal = {The Journal of Chemical Physics},
number = 8,
volume = 143,
place = {United States},
year = {Mon Aug 24 00:00:00 EDT 2015},
month = {Mon Aug 24 00:00:00 EDT 2015}
}
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1063/1.4929338
https://doi.org/10.1063/1.4929338
Other availability
Cited by: 35 works
Citation information provided by
Web of Science
Web of Science
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
Tuning Cage Dimension in Clathrate Hydrates for Hydrogen Multiple Occupancy
journal, January 2014
- Koh, Dong-Yeun; Kang, Hyery; Jeon, Jiwon
- The Journal of Physical Chemistry C, Vol. 118, Issue 6
Hydrogen Molecule in the Small Dodecahedral Cage of a Clathrate Hydrate: Quantum Five-Dimensional Calculations of the Coupled Translation−Rotation Eigenstates
journal, December 2006
- Xu, Minzhong; Elmatad, Yael S.; Sebastianelli, Francesco
- The Journal of Physical Chemistry B, Vol. 110, Issue 49
Permutationally Invariant Fitting of Many-Body, Non-covalent Interactions with Application to Three-Body Methane–Water–Water
journal, March 2015
- Conte, Riccardo; Qu, Chen; Bowman, Joel M.
- Journal of Chemical Theory and Computation, Vol. 11, Issue 4
Calculations of rate constants for the three‐body recombination of H 2 in the presence of H 2
journal, August 1988
- Schwenke, David W.
- The Journal of Chemical Physics, Vol. 89, Issue 4
Hydrogen Storage in sH Hydrates: A Monte Carlo Study
journal, November 2008
- Papadimitriou, N. I.; Tsimpanogiannis, I. N.; Peters, C. J.
- The Journal of Physical Chemistry B, Vol. 112, Issue 45
Molecular Hydrogen Storage in Binary THF−H 2 Clathrate Hydrates
journal, August 2006
- Strobel, Timothy A.; Taylor, Craig J.; Hester, Keith C.
- The Journal of Physical Chemistry B, Vol. 110, Issue 34
A random‐walk simulation of the Schrödinger equation: H + 3
journal, August 1975
- Anderson, James B.
- The Journal of Chemical Physics, Vol. 63, Issue 4
Quantum chemistry by random walk. H 2 P , H + 3 D 3 h 1 A ′ 1 , H 2 3 Σ + u , H 4 1 Σ + g , Be 1 S
journal, November 1976
- Anderson, James B.
- The Journal of Chemical Physics, Vol. 65, Issue 10
A new clathrate hydrate structure
journal, January 1987
- Ripmeester, John A.; Tse, John S.; Ratcliffe, Christopher I.
- Nature, Vol. 325, Issue 6100
Fully quantal calculation of H 2 translation-rotation states in (H 2 ) 4 @5 12 6 4 clathrate sII inclusion compounds
journal, May 2013
- Felker, Peter M.
- The Journal of Chemical Physics, Vol. 138, Issue 17
Permutationally invariant potential energy surfaces in high dimensionality
journal, October 2009
- Braams, Bastiaan J.; Bowman, Joel M.
- International Reviews in Physical Chemistry, Vol. 28, Issue 4
Rovibrational states of the H 2 O–H 2 complex: An ab initio calculation
journal, January 2011
- van der Avoird, Ad; Nesbitt, David J.
- The Journal of Chemical Physics, Vol. 134, Issue 4
“Plug and play” full-dimensional ab initio potential energy and dipole moment surfaces and anharmonic vibrational analysis for CH 4 –H 2 O
journal, January 2015
- Qu, Chen; Conte, Riccardo; Houston, Paul L.
- Physical Chemistry Chemical Physics, Vol. 17, Issue 12
Theoretical Investigation of Two H 2 Molecules Inside the Cages of the Structure H Clathrate Hydrate
journal, October 2012
- Valdés, Álvaro; Kroes, Geert-Jan
- The Journal of Physical Chemistry C, Vol. 116, Issue 41
Neutron Scattering Measurements and Computation of the Quantum Dynamics of Hydrogen Molecules Trapped in the Small and Large Cages of Clathrate Hydrates
journal, April 2013
- Colognesi, Daniele; Celli, Milva; Ulivi, Lorenzo
- The Journal of Physical Chemistry A, Vol. 117, Issue 32
Overtone vibrational spectroscopy in H 2 -H 2 O complexes: A combined high level theoretical ab initio , dynamical and experimental study
journal, August 2012
- Ziemkiewicz, Michael P.; Pluetzer, Christian; Nesbitt, David J.
- The Journal of Chemical Physics, Vol. 137, Issue 8
A full nine-dimensional potential-energy surface for hydrogen molecule-water collisions
journal, June 2005
- Faure, Alexandre; Valiron, Pierre; Wernli, Michael
- The Journal of Chemical Physics, Vol. 122, Issue 22
Hydrogen Storage in Clathrate Hydrates
journal, January 2011
- Chattaraj, Pratim Kumar; Bandaru, Sateesh; Mondal, Sukanta
- The Journal of Physical Chemistry A, Vol. 115, Issue 2
Quantum dynamics of small H2 and D2 clusters in the large cage of structure II clathrate hydrate: Energetics, occupancy, and vibrationally averaged cluster structures
journal, December 2008
- Sebastianelli, Francesco; Xu, Minzhong; Bačić, Zlatko
- The Journal of Chemical Physics, Vol. 129, Issue 24
Intermolecular potential and second virial coefficient of the water–hydrogen complex
journal, January 2004
- Hodges, Matthew P.; Wheatley, Richard J.; Schenter, Gregory K.
- The Journal of Chemical Physics, Vol. 120, Issue 2
Translation-rotation energy levels of one H 2 molecule inside the small, medium and large cages of the structure H clathrate hydrate
journal, January 2011
- Valdés, Álvaro; Kroes, Geert-Jan
- Phys. Chem. Chem. Phys., Vol. 13, Issue 7
“Adiabatic-hindered-rotor” treatment of the parahydrogen-water complex
journal, September 2011
- Zeng, Tao; Li, Hui; Le Roy, Robert J.
- The Journal of Chemical Physics, Vol. 135, Issue 9
Hydrogen storage in molecular compounds
journal, January 2004
- Mao, W. L.; Mao, H. -k.
- Proceedings of the National Academy of Sciences, Vol. 101, Issue 3
Tuning clathrate hydrates for hydrogen storage
journal, April 2005
- Lee, Huen; Lee, Jong-won; Kim, Do Youn
- Nature, Vol. 434, Issue 7034
Intermolecular potential of H 2 O⋅⋅⋅H 2 in the van der Waals region. An a b i n i t i o study
journal, April 1992
- Zhang, Q.; Chenyang, L.; Ma, Y.
- The Journal of Chemical Physics, Vol. 96, Issue 8
Hydrogen Molecules in the Small Dodecahedral Cage of a Clathrate Hydrate: Quantum Translation−Rotation Dynamics of the Confined Molecules
journal, February 2007
- Sebastianelli, Francesco; Xu, Minzhong; Elmatad, Yael S.
- The Journal of Physical Chemistry C, Vol. 111, Issue 6
High-resolution diode laser study of H2–H2O van der Waals complexes: H2O as proton acceptor and the role of large amplitude motion
journal, January 1999
- Weida, Miles J.; Nesbitt, David J.
- The Journal of Chemical Physics, Vol. 110, Issue 1
Stable Low-Pressure Hydrogen Clusters Stored in a Binary Clathrate Hydrate
journal, October 2004
- Florusse, L. J.
- Science, Vol. 306, Issue 5695
Theoretical study of the rovibrational spectrum of H 2 O–H 2
journal, January 2011
- Wang, Xiao-Gang; Carrington, Tucker
- The Journal of Chemical Physics, Vol. 134, Issue 4
R12-calibrated H2O–H2 interaction: Full dimensional and vibrationally averaged potential energy surfaces
journal, October 2008
- Valiron, Pierre; Wernli, Michael; Faure, Alexandre
- The Journal of Chemical Physics, Vol. 129, Issue 13
Phase Relations and Binary Clathrate Hydrate Formation in the System H 2 −THF−H 2 O
journal, March 2007
- Anderson, Ross; Chapoy, Antonin; Tohidi, Bahman
- Langmuir, Vol. 23, Issue 6
Permutationally Invariant Polynomial Basis for Molecular Energy Surface Fitting via Monomial Symmetrization
journal, November 2009
- Xie, Zhen; Bowman, Joel M.
- Journal of Chemical Theory and Computation, Vol. 6, Issue 1
Low barriers for hydrogen diffusion in sII clathrate
journal, January 2015
- Trinh, Thuat T.; Waage, Magnus H.; van Erp, Titus S.
- Physical Chemistry Chemical Physics, Vol. 17, Issue 21
Introduction to the diffusion Monte Carlo method
journal, May 1996
- Kosztin, Ioan; Faber, Byron; Schulten, Klaus
- American Journal of Physics, Vol. 64, Issue 5
MULTIMODE: A code to calculate rovibrational energies of polyatomic molecules
journal, July 2003
- Bowman, Joel M.; Carter, Stuart; Huang, Xinchuan
- International Reviews in Physical Chemistry, Vol. 22, Issue 3
Quantum dynamics of H2, D2, and HD in the small dodecahedral cage of clathrate hydrate: Evaluating H2-water nanocage interaction potentials by comparison of theory with inelastic neutron scattering experiments
journal, June 2008
- Xu, Minzhong; Sebastianelli, Francesco; Bačić, Zlatko
- The Journal of Chemical Physics, Vol. 128, Issue 24
Communication: A benchmark-quality, full-dimensional ab initio potential energy surface for Ar-HOCO
journal, April 2014
- Conte, Riccardo; Houston, Paul L.; Bowman, Joel M.
- The Journal of Chemical Physics, Vol. 140, Issue 15
Diffusion Monte Carlo approaches for investigating the structure and vibrational spectra of fluxional systems
journal, January 2006
- McCoy, Anne B.
- International Reviews in Physical Chemistry, Vol. 25, Issue 1-2
The determination of an accurate isotope dependent potential energy surface for water from extensive ab initio calculations and experimental data
journal, March 1997
- Partridge, Harry; Schwenke, David W.
- The Journal of Chemical Physics, Vol. 106, Issue 11
Development of a “First Principles” Water Potential with Flexible Monomers. II: Trimer Potential Energy Surface, Third Virial Coefficient, and Small Clusters
journal, March 2014
- Babin, Volodymyr; Medders, Gregory R.; Paesani, Francesco
- Journal of Chemical Theory and Computation, Vol. 10, Issue 4
Hydrogen Storage in sH Clathrate Hydrates: Thermodynamic Model
journal, May 2009
- Martín, Ángel; Peters, Cor J.
- The Journal of Physical Chemistry B, Vol. 113, Issue 21
Hydrogen-Gas Migration through Clathrate Hydrate Cages
journal, August 2007
- Alavi, Saman; Ripmeester, John A.
- Angewandte Chemie International Edition, Vol. 46, Issue 32
Thermodynamic stability of hydrogen clathrates
journal, December 2003
- Patchkovskii, S.; Tse, J. S.
- Proceedings of the National Academy of Sciences, Vol. 100, Issue 25
Molecular-dynamics study of structure II hydrogen clathrates
journal, July 2005
- Alavi, Saman; Ripmeester, J. A.; Klug, D. D.
- The Journal of Chemical Physics, Vol. 123, Issue 2
Path Integral Molecular Dynamics Study of Small H 2 Clusters in the Large Cage of Structure II Clathrate Hydrate: Temperature Dependence of Quantum Spatial Distributions
journal, October 2010
- Witt, Alexander; Sebastianelli, Francesco; Tuckerman, Mark E.
- The Journal of Physical Chemistry C, Vol. 114, Issue 48
Water proton configurations in structures I, II, and H clathrate hydrate unit cells
journal, March 2013
- Takeuchi, Fumihito; Hiratsuka, Masaki; Ohmura, Ryo
- The Journal of Chemical Physics, Vol. 138, Issue 12
Flexible, ab initio potential, and dipole moment surfaces for water. I. Tests and applications for clusters up to the 22-mer
journal, March 2011
- Wang, Yimin; Huang, Xinchuan; Shepler, Benjamin C.
- The Journal of Chemical Physics, Vol. 134, Issue 9
Hydrogen Clusters in Clathrate Hydrate
journal, September 2002
- Mao, W. L.
- Science, Vol. 297, Issue 5590