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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 100, 2002 - Issue 21
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Original Articles

The ammonia dimer equilibrium dissociation energy: convergence to the basis set limit at the correlated level

JONNA STÅLRING Department of Theoretical Chemistry, Chemical Center, University of Lund, POB 124, S-221 00, Lund, Sweden
,
MARTIN SCHÜTZ Institut für Theoretische Chemie, Universität Stuttgart, Pfaffenwaldring 55, D-70 569, Stuttgart, Germany
,
ROLAND LINDH Department of Chemical Physics, Chemical Center, University of Lund, POB 124, S-221 00, Lund, Sweden
,
GUNNAR KARLSTRÖM Department of Theoretical Chemistry, Chemical Center, University of Lund, POB 124, S-221 00, Lund, Sweden
&
PER-OLOF WIDMARK Department of Theoretical Chemistry, Chemical Center, University of Lund, POB 124, S-221 00, Lund, Sweden
Pages 3389-3399 | Received 12 Mar 2002, Accepted 27 May 2002, Published online: 16 Nov 2009

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J.A. Altmann, M.G. Govender & T.A. Ford . (2005) Ab initio and DFT calculations of some weakly bound dimers and complexes. I. The dimers of ammonia and phosphine. Molecular Physics 103:6-8, pages 949-961.
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Richard J. Wheatley, Akyl S. Tulegenov & Elena Bichoutskaia . (2004) Intermolecular potentials from supermolecule and monomer calculations. International Reviews in Physical Chemistry 23:1, pages 151-185.
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Shuo Yang, Zhaojun Zhang & Dong H. Zhang. (2021) A full-dimensional ab initio potential energy and dipole moment surfaces for (NH3)2 . The Journal of Chemical Physics 155:16.
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Afshan Mohajeri & Tahereh Bozorgizadeh. (2014) Ammonia nanotubes and their interactions with coinage metals. Chemical Physics 441, pages 159-165.
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C. Barberot, J.C. Boisson, S. Gérard, H. Khartabil, E. Thiriot, G. Monard & E. Hénon. (2014) AlgoGen: A tool coupling a linear-scaling quantum method with a genetic algorithm for exploring non-covalent interactions. Computational and Theoretical Chemistry 1028, pages 7-18.
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Amanda S. Case, Cornelia G. Heid, Colin M. Western & F. Fleming Crim. (2012) Determining the dissociation threshold of ammonia trimers from action spectroscopy of small clusters. The Journal of Chemical Physics 136:12.
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Arindam Bankura & Amalendu Chandra. (2012) A first principles molecular dynamics study of the solvation structure and migration kinetics of an excess proton and a hydroxide ion in binary water-ammonia mixtures. The Journal of Chemical Physics 136:11.
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Marta Patrone & Massimo Mella. (2011) Sequential growth simulation of (NH3)n clusters (n=2–8) in ultracold superfluid environment. Chemical Physics Letters 514:1-3, pages 16-20.
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Amanda S. Case, Cornelia G. Heid, Scott H. Kable & F. Fleming Crim. (2011) Dissociation energy and vibrational predissociation dynamics of the ammonia dimer. The Journal of Chemical Physics 135:8.
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A. Daniel Boese, Georg Jansen, Martin Torheyden, Sebastian Höfener & Wim Klopper. (2011) Effects of counterpoise correction and basis set extrapolation on the MP2 geometries of hydrogen bonded dimers of ammonia, water, and hydrogen fluoride. Phys. Chem. Chem. Phys. 13:3, pages 1230-1238.
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E. Curotto & Massimo Mella. (2010) Quantum Monte Carlo simulations of selected ammonia clusters ( n  = 2–5): Isotope effects on the ground state of typical hydrogen bonded systems . The Journal of Chemical Physics 133:21.
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C. Lubombo, E. Curotto, Paula E. Janeiro Barral & Massimo Mella. (2009) Thermodynamic properties of ammonia clusters (NH3)n n=2–11: Comparing classical and quantum simulation results for hydrogen bonded species. The Journal of Chemical Physics 131:3.
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Jani Moilanen, Chelladurai Ganesamoorthy, Maravanji S. Balakrishna & Heikki M. Tuononen. (2009) Weak Interactions between Trivalent Pnictogen Centers: Computational Analysis of Bonding in Dimers X 3 E···EX 3 (E = Pnictogen, X = Halogen) . Inorganic Chemistry 48:14, pages 6740-6747.
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Diana Hoppe, Dominik Schemmel, Martin Schütz & Arno Pfitzner. (2009) Nb and Ta Adducts: Connecting d 0 Metal Chlorides and Phosphorus Sulfide Cages . Chemistry – A European Journal 15:29, pages 7129-7138.
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ABEDIEN ZABARDASTI, ALI KAKANEJADIFARD & MARYAM SALEHNASSAJ. (2011) THEORETICAL STUDY OF HYDROGEN BONDED CLUSTERS OF WATER AND ISOFULMINIC ACID. Journal of Theoretical and Computational Chemistry 08:03, pages 333-345.
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Roland Boese, Dieter Bläser & Georg Jansen. (2009) Synthesis and Theoretical Characterization of an Acetylene-Ammonia Cocrystal. Journal of the American Chemical Society 131:6, pages 2104-2106.
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Thomas Sommerfeld. (2008) Excess Electrons Bound to Small Ammonia Clusters. The Journal of Physical Chemistry A 112:46, pages 11817-11823.
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Abedien Zabardasti & Ali Kakanejadifard. (2008) Theoretical study of hydrogen bonded clusters of water and cyanic acid: Hydrogen bonding in terms of the molecular structure. Polyhedron 27:13, pages 2973-2977.
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Paula E. Janeiro-Barral, Massimo Mella & E. Curotto. (2008) Structure and Energetics of Ammonia Clusters (NH 3 ) n ( n = 3−20) Investigated Using a Rigid−Polarizable Model Derived from ab Initio Calculations . The Journal of Physical Chemistry A 112:13, pages 2888-2898.
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A. Daniel Boese, Jan M. L. Martin & Wim Klopper. (2007) Basis Set Limit Coupled Cluster Study of H-Bonded Systems and Assessment of More Approximate Methods. The Journal of Physical Chemistry A 111:43, pages 11122-11133.
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Paula E. Janeiro-Barral & Massimo Mella. (2006) Study of the Structure, Energetics, and Vibrational Properties of Small Ammonia Clusters (NH 3 ) n ( n = 2−5) Using Correlated ab Initio Methods . The Journal of Physical Chemistry A 110:39, pages 11244-11251.
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Elena Jakubikova, Anthony K. Rappé & Elliot R. Bernstein. (2006) Exploration of Basis Set Issues for Calculation of Intermolecular Interactions. The Journal of Physical Chemistry A 110:31, pages 9529-9541.
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I V Hertel & W Radloff. (2006) Ultrafast dynamics in isolated molecules and molecular clusters. Reports on Progress in Physics 69:6, pages 1897-2003.
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Patricia L. Moore Plummer. (2004) Theoretical Study of Hydrogen Bonded Complexes of Ammonia and Hydrogen Cyanide. The Journal of Physical Chemistry B 108:51, pages 19582-19588.
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Z. Wang, R. R. Lucchese & J. W. Bevan. (2004) A Kr−BrH Global Minimum Structure Determined on the Basis of Potential Morphing. The Journal of Physical Chemistry A 108:15, pages 2884-2892.
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Simon Petrie. (2004) Basic Atmospheric Chemistry: A Quantum Chemical Study on Hydration of Mesospheric NaOH. Environmental Chemistry 1:1, pages 35.
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Andreas Müller, Martin Losada & Samuel Leutwyler. (2003) Ab Initio Benchmark Study of (2-Pyridone) 2 , a Strongly Bound Doubly Hydrogen-Bonded Dimer . The Journal of Physical Chemistry A 108:1, pages 157-165.
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A. Daniel Boese, Amalendu Chandra, Jan M. L. Martin & Dominik Marx. (2003) From ab initio quantum chemistry to molecular dynamics: The delicate case of hydrogen bonding in ammonia . The Journal of Chemical Physics 119:12, pages 5965-5980.
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