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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 82, 1994 - Issue 4
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Original Articles

A new ab initio potential for the neon dimer and its application in molecular dynamics simulations of the condensed phase

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Pages 689-699 | Received 17 Nov 1993, Accepted 24 Jan 1994, Published online: 23 Aug 2006

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G. GROCHOLA, T. PETERSEN, S.P. RUSSO & I.K. SNOOK. (2002) A study of basis set imbalance effects on the calculation of intramolecular potentials for van der Waals systems. Molecular Physics 100:24, pages 3867-3872.
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K. LEONHARD & U.K. DEITERS. (2002) Monte Carlo simulations of nitrogen using an ab initio potential. Molecular Physics 100:15, pages 2571-2585.
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K. LEONHARD & U.K. DEITERS. (2000) Monte Carlo simulations of neon and argon using ab initio potentials. Molecular Physics 98:20, pages 1603-1616.
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BARBARA KIRCHNER, ELENA ERMAKOVA, GEROLD STEINEBRUNNER, ANTHONY J. DYSON & HANSPETER HUBER. (1998) Ab initio calculation of the NMR spin-lattice relaxation time and the diffusion coefficient of 21Ne in liquid and supercritical states. Molecular Physics 94:2, pages 257-268.
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Articles from other publishers (38)

J.-L. Godet, M.S.A. El-Kader & M.A. El-Naggar. (2024) Line shapes of isotropic and depolarized CILS spectra of neon: Interaction potential and pair polarizability. Journal of Quantitative Spectroscopy and Radiative Transfer 320, pages 108990.
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Li Zuo, Pan Xu, Yan-Hui Wang & Bo Song. (2024) Accurate thermodynamic properties of the neon fluid from ab initio potentials and uncertainty assessments of simulation data. Journal of Molecular Liquids 397, pages 124132.
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Richard J. Sadus. 2024. Molecular Simulation of Fluids. Molecular Simulation of Fluids 117 163 .
Philipp Ströker, Robert Hellmann & Karsten Meier. (2022) Thermodynamic properties of krypton from Monte Carlo simulations using ab initio potentials . The Journal of Chemical Physics 157:11.
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Ulrich K. Deiters & Richard J. Sadus. (2021) Interatomic Interactions Responsible for the Solid–Liquid and Vapor–Liquid Phase Equilibria of Neon. The Journal of Physical Chemistry B 125:30, pages 8522-8531.
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Pham Van Tat & Ulrich K. Deiters. (2019) Thermodynamic Properties of Vapor-Liquid Equilibria from Monte-Carlo Simulation using ab initio Intermolecular Potentials of Systems H 2 -H 2 and F 2 -F 2 . Zeitschrift für Physikalische Chemie 233:4, pages 493-525.
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Pham Van Tat & Ulrich K. Deiters. (2019) Calculation of cross second virial coefficients using ab initio intermolecular potential energy surfaces for dimer H2-N2. Chemical Physics 517, pages 208-221.
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Tat Pham Van & Ulrich K. Deiters. (2017) Calculation of second virial coefficients using ab initio intermolecular pair potentials for F2-F2 and H2-F2 dimers. Chemical Physics 485-486, pages 67-80.
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Maryna Vlasiuk, Federico Frascoli & Richard J. Sadus. (2016) Molecular simulation of the thermodynamic, structural, and vapor-liquid equilibrium properties of neon. The Journal of Chemical Physics 145:10.
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Tat Pham Van & Ulrich K. Deiters. (2015) Calculation of intermolecular potentials for H 2 H 2 and H 2 O 2 dimers ab initio and prediction of second virial coefficients. Chemical Physics 457, pages 171-179.
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Leonid Shirkov & Jan Makarewicz. (2015) Does DFT-SAPT method provide spectroscopic accuracy?. The Journal of Chemical Physics 142:6.
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Yow‐Lin Huang, Manfred Heilig, Hans Hasse & Jadran Vrabec. (2011) Vapor–liquid equilibria of hydrogen chloride, phosgene, benzene, chlorobenzene, ortho‐dichlorobenzene, and toluene by molecular simulation. AIChE Journal 57:4, pages 1043-1060.
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Gabriela Guevara-Carrion, Hans Hasse & Jadran Vrabec. 2012. Multiscale Molecular Methods in Applied Chemistry. Multiscale Molecular Methods in Applied Chemistry 201 249 .
P. Schwerdtfeger & Andreas Hermann. (2009) Equation of state for solid neon from quantum theory. Physical Review B 80:6.
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M.S.A. El-Kader. (2009) Collision-induced light scattering spectra and pair-polarizability trace and anisotropy of gaseous neon. Physics Letters A 373:2, pages 243-251.
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Bernhard Eckl, Jadran Vrabec & Hans Hasse. (2008) Set of Molecular Models Based on Quantum Mechanical Ab Initio Calculations and Thermodynamic Data. The Journal of Physical Chemistry B 112:40, pages 12710-12721.
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Mahamed Sayed Abdel El-Kader & S. M. El-Eraky. (2005) Anisotropic and Isotropic Light Scattering Data of Neon Gas Simultaneously Fitted by an Isotropic Ground State Interatomic Potential. Zeitschrift für Physikalische Chemie 219:2, pages 181-195.
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A. E. Nasrabad, R. Laghaei & U. K. Deiters. (2004) Prediction of the thermophysical properties of pure neon, pure argon, and the binary mixtures neon-argon and argon-krypton by Monte Carlo simulation using ab initio potentials . The Journal of Chemical Physics 121:13, pages 6423-6434.
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F. Sebastianelli, I. Baccarelli, C. Di Paola & F. A. Gianturco. (2003) Structural and quantum effects from anionic centers in rare gas clusters: The (Ne)nH− and (Ne)n+1 systems. The Journal of Chemical Physics 119:11, pages 5570-5582.
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Afshin Eskandari Nasrabad & Ulrich K. Deiters. (2003) Prediction of thermodynamic properties of krypton by Monte Carlo simulation using ab initio interaction potentials . The Journal of Chemical Physics 119:2, pages 947-952.
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A. Wüest & F. Merkt. (2003) Determination of the interaction potential of the ground electronic state of Ne2 by high-resolution vacuum ultraviolet laser spectroscopy. The Journal of Chemical Physics 118:19, pages 8807-8812.
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Muthusamy Venkatraj, Markus G. Müller, Hanspeter Huber & Robert J. Gdanitz. (2003) Calculation of Thermodynamical, Transport and Structural Properties of Neon in Liquid and Supercritical Phases by Molecular Dynamics Simulations Using an Accurate ab initio Pair Potential. Collection of Czechoslovak Chemical Communications 68:3, pages 627-643.
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Robert J. Gdanitz. (2001) An accurate interaction potential for neon dimer (Ne2). Chemical Physics Letters 348:1-2, pages 67-74.
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Gudrun Gann, Patrick S. Vogt & Hanspeter Huber. (2001) A relation between the systematic errors of a quantum chemical potential and of fluid properties calculated from it. Chemical Physics 263:2-3, pages 333-337.
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M. Hloucha, A. K. Sum & S. I. Sandler. (2000) Computer simulation of acetonitrile and methanol with ab initio -based pair potentials . The Journal of Chemical Physics 113:13, pages 5401-5406.
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Asger Halkier, Barbara Kirchner, Hanspeter Huber & Michał Jaszuński. (2000) Nuclear quadrupole coupling constant of 21Ne in the neon dimer and its influence on the T1 NMR relaxation time in fluid neon. Chemical Physics 253:2-3, pages 183-191.
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Till Pfleiderer, Isabella Waldner, Helmut Bertagnolli, Klaus Tödheide, Barbara Kirchner, Hanspeter Huber & Henry E. Fischer. (1999) The structure of fluid argon from high-pressure neutron diffraction and ab initio molecular dynamics simulations . The Journal of Chemical Physics 111:6, pages 2641-2646.
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Ian A. McLure, J. Eloy Ramos & Fernando del Río. (1999) Accurate Effective Potentials and Virial Coefficients in Real Fluids. 1. Pure Noble Gases and Their Mixtures. The Journal of Physical Chemistry B 103:33, pages 7019-7030.
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D. K. Dysthe, A. H. Fuchs, B. Rousseau & M. Durandeau. (1999) Fluid transport properties by equilibrium molecular dynamics. II. Multicomponent systems. The Journal of Chemical Physics 110:8, pages 4060-4067.
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Ralph Jaquet. 1999. Potential Energy Surfaces. Potential Energy Surfaces 97 175 .
Jan Solca, Anthony J. Dyson, Gerold Steinebrunner, Barbara Kirchner & Hanspeter Huber. (1998) Melting curves for neon calculated from pure theory. The Journal of Chemical Physics 108:10, pages 4107-4111.
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U. Kleinekathöfer, K. T. Tang, J. P. Toennies & C. L. Yiu. (1997) Van der Waals potentials of He2, Ne2, and Ar2 with the exchange energy calculated by the surface integral method. The Journal of Chemical Physics 107:22, pages 9502-9513.
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Jan Solca, Anthony J. Dyson, Gerold Steinebrunner, Barbara Kirchner & Hanspeter Huber. (1997) Melting curve for argon calculated from pure theory. Chemical Physics 224:2-3, pages 253-261.
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Hanspeter Huber, Barbara Kirchner, Jan Solca & Gerold Steinebrunner. (1997) An unusual basis set superposition error in the electric field gradient of the neon dimer calculated with bond functions. Chemical Physics Letters 266:3-4, pages 388-390.
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Marc Welker, Gerold Steinebrunner, Jan Solca & Hanspeter Huber. (1996) Ab initio calculation of the intermolecular potential energy surface of (CO2)2 and first applications in simulations of fluid CO2. Chemical Physics 213:1-3, pages 253-261.
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Daxu Yin & Alexander D. MacKerell. (1996) Ab Initio Calculations on the Use of Helium and Neon as Probes of the van der Waals Surfaces of Molecules . The Journal of Physical Chemistry 100:7, pages 2588-2596.
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Elena Ermakova, Jan Solca, Hanspeter Huber & Dominik Marx. (1995) Many-body and quantum effects in the radial distribution function of liquid neon and argon. Chemical Physics Letters 246:3, pages 204-208.
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Elena Ermakova, Jan Solca, Hanspeter Huber & Marc Welker. (1995) Argon in condensed phase: Quantitative calculations of structural, thermodynamic, and transport properties from pure theory. The Journal of Chemical Physics 102:12, pages 4942-4951.
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