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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 104, 2006 - Issue 13-14: A Special Issue in Honour of Professor Andrzej Sadlej
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Original Articles

A new potential energy surface for the water dimer obtained from separate fits of ab initio electrostatic, induction, dispersion and exchange energy contributions

Martin Torheyden Fachbereich Chemie, Universität Duisburg-Essen, Campus Essen, Universitätsstr. 5, D-45117 Essen, Germany
&
Georg Jansen Fachbereich Chemie, Universität Duisburg-Essen, Campus Essen, Universitätsstr. 5, D-45117 Essen, GermanyCorrespondence[email protected]
Pages 2101-2138 | Received 31 Oct 2005, Accepted 27 Feb 2006, Published online: 24 Jan 2011

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Rainer Schäffer & Georg Jansen. (2013) Single-determinant-based symmetry-adapted perturbation theory without single-exchange approximation. Molecular Physics 111:16-17, pages 2570-2584.
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A. Heßelmann. (2013) Polarisabilities and dispersion coefficients from the weighted exchange-hole model. Molecular Physics 111:9-11, pages 1249-1258.
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Articles from other publishers (30)

Francesco Paesani. 2020. Handbook of Materials Modeling. Handbook of Materials Modeling 635 660 .
Andreas Heßelmann. (2018) Correlation effects and many-body interactions in water clusters. Beilstein Journal of Organic Chemistry 14, pages 979-991.
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Anamika Mukhopadhyay, Sotiris S. Xantheas & Richard J. Saykally. (2018) The water dimer II: Theoretical investigations. Chemical Physics Letters 700, pages 163-175.
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Mary J. Van Vleet, Alston J. Misquitta & J. R. Schmidt. (2018) New Angles on Standard Force Fields: Toward a General Approach for Treating Atomic-Level Anisotropy. Journal of Chemical Theory and Computation 14:2, pages 739-758.
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Francesco Paesani. 2018. Handbook of Materials Modeling. Handbook of Materials Modeling 1 25 .
Sławomir A. Bojarowski, Prashant Kumar & Paulina M. Dominiak. (2016) A Universal and Straightforward Approach to Include Penetration Effects in Electrostatic Interaction Energy Estimation. ChemPhysChem 17:16, pages 2455-2460.
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Gerardo Andrés Cisneros, Kjartan Thor Wikfeldt, Lars Ojamäe, Jibao Lu, Yao Xu, Hedieh Torabifard, Albert P. Bartók, Gábor Csányi, Valeria Molinero & Francesco Paesani. (2016) Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions. Chemical Reviews 116:13, pages 7501-7528.
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Maxim Tafipolsky. (2016) Challenging Dogmas: Hydrogen Bond Revisited. The Journal of Physical Chemistry A 120:26, pages 4550-4559.
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Jesse G. McDanielJ.R. Schmidt. (2016) Next-Generation Force Fields from Symmetry-Adapted Perturbation Theory. Annual Review of Physical Chemistry 67:1, pages 467-488.
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Maxim Tafipolsky & Kay Ansorg. (2016) Toward a Physically Motivated Force Field: Hydrogen Bond Directionality from a Symmetry-Adapted Perturbation Theory Perspective. Journal of Chemical Theory and Computation 12:3, pages 1267-1279.
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Jan K. Konieczny & W. Andrzej Sokalski. (2015) Universal short-range ab initio atom–atom potentials for interaction energy contributions with an optimal repulsion functional form. Journal of Molecular Modeling 21:8.
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Bo Wang & Donald G. Truhlar. (2014) Screened Electrostatic Interactions in Molecular Mechanics. Journal of Chemical Theory and Computation 10:10, pages 4480-4487.
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Andreas Heßelmann & Tatiana Korona. (2014) Intermolecular symmetry-adapted perturbation theory study of large organic complexes. The Journal of Chemical Physics 141:9.
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Stefan Heimann, Dieter Bläser, Christoph Wölper, Rebekka Haack, Georg Jansen & Stephan Schulz. (2014) The bonding situation in triethylchalcogenostiboranes – polarized single bonds vs. double bonds. Dalton Trans. 43:39, pages 14772-14777.
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Kay Ansorg, Maxim Tafipolsky & Bernd Engels. (2013) Cation−π Interactions: Accurate Intermolecular Potential from Symmetry-Adapted Perturbation Theory. The Journal of Physical Chemistry B 117:35, pages 10093-10102.
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Tobias Morawietz & Jörg Behler. (2013) A Density-Functional Theory-Based Neural Network Potential for Water Clusters Including van der Waals Corrections. The Journal of Physical Chemistry A 117:32, pages 7356-7366.
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György G. Ferenczy*György M. Keserű*. 2012. Physico-Chemical and Computational Approaches to Drug Discovery. Physico-Chemical and Computational Approaches to Drug Discovery 23 79 .
Rainer Schäffer & Georg Jansen. (2012) Intermolecular exchange-induction energies without overlap expansion. Theoretical Chemistry Accounts 131:6.
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Tobias Morawietz, Vikas Sharma & Jörg Behler. (2012) A neural network potential-energy surface for the water dimer based on environment-dependent atomic energies and charges. The Journal of Chemical Physics 136:6.
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Thomas C. Schmidt, Alexander Paasche, Christoph Grebner, Kay Ansorg, Johannes Becker, Wook Lee & Bernd Engels. 2014. Electronic Effects in Organic Chemistry. Electronic Effects in Organic Chemistry 25 101 .
Dennis M. Elking, Lalith Perera, Robert Duke, Thomas Darden & Lee G. Pedersen. (2011) A finite field method for calculating molecular polarizability tensors for arbitrary multipole rank. Journal of Computational Chemistry 32:15, pages 3283-3295.
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Maxim Tafipolsky & Bernd Engels. (2011) Accurate Intermolecular Potentials with Physically Grounded Electrostatics. Journal of Chemical Theory and Computation 7:6, pages 1791-1803.
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Bo Wang & Donald G. Truhlar. (2010) Including Charge Penetration Effects in Molecular Modeling. Journal of Chemical Theory and Computation 6:11, pages 3330-3342.
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Valerio Magnasco. 2010. Models for Bonding in Chemistry. Models for Bonding in Chemistry 201 207 .
Fausto Cargnoni & Mario Raimondi. (2010) Results and perspectives of the MO–VB method. Application examples on the He2 and the LiH–He complexes. Physical Chemistry Chemical Physics 12:16, pages 4224.
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Fabien Archambault, Christophe Chipot, Ignacio Soteras, F. Javier Luque, Klaus Schulten & François Dehez. (2009) Polarizable Intermolecular Potentials for Water and Benzene Interacting with Halide and Metal Ions. Journal of Chemical Theory and Computation 5:11, pages 3022-3031.
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Krzysztof Szalewicz, Claude Leforestier & Ad van der Avoird. (2009) Towards the complete understanding of water by a first-principles computational approach. Chemical Physics Letters 482:1-3, pages 1-14.
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Tatiana Korona. (2008) First-order exchange energy of intermolecular interactions from coupled cluster density matrices and their cumulants. The Journal of Chemical Physics 128:22.
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Robert Bukowski, Krzysztof Szalewicz, Gerrit C. Groenenboom & Ad van der Avoird. (2008) Polarizable interaction potential for water from coupled cluster calculations. II. Applications to dimer spectra, virial coefficients, and simulations of liquid water. The Journal of Chemical Physics 128:9.
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Robert Bukowski, Krzysztof Szalewicz, Gerrit C. Groenenboom & Ad van der Avoird. (2008) Polarizable interaction potential for water from coupled cluster calculations. I. Analysis of dimer potential energy surface. The Journal of Chemical Physics 128:9.
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