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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 96, 1999 - Issue 4
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Original Articles

Subtle basis set effects on hydrogen bonded systems

Gregory S. Tschumper Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia, USA
,
Matthew D. Kelty Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia, USA
&
Henry F. Schaefer III Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia, USA
Pages 493-504 | Published online: 04 Mar 2011

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UDO ECKART & ANDRZEJJ. SADLEJ. (2001) Vibrational corrections to electric properties of weakly bound systems. Molecular Physics 99:9, pages 735-743.
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Articles from other publishers (21)

N. U. Mulloev, M. R. Faizieva, M. Kh. Khodiev & N. L. Lavrik. (2021) STUDYING THE NATURE OF HYDROGEN BONDS OF H-COMPLEXES OF PYRROLE DERIVATIVES WITH ACETONE ACCORDING TO IR SPECTROSCOPY DATA AND QUANTUM CHEMICAL CALCULATIONS. Journal of Structural Chemistry 62:5, pages 678-681.
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Sarah N. Johnson & Gregory S. Tschumper. (2018) Hydrogen bonding in the mixed HF/HCl dimer: Is it better to give or receive?. Journal of Computational Chemistry 39:14, pages 839-843.
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Coleen T. Nemes, Croix J. Laconsay & John Morrison Galbraith. (2018) Hydrogen bonding from a valence bond theory perspective: the role of covalency. Physical Chemistry Chemical Physics 20:32, pages 20963-20969.
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J. Coleman Howard, Jessica L. Gray, Amanda J. Hardwick, Linh T. Nguyen & Gregory S. Tschumper. (2014) Getting down to the Fundamentals of Hydrogen Bonding: Anharmonic Vibrational Frequencies of (HF) 2 and (H 2 O) 2 from Ab Initio Electronic Structure Computations . Journal of Chemical Theory and Computation 10:12, pages 5426-5435.
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Chang Kon Kim, Jongok Won & Chan Kyung Kim. (2012) Effects of the basis set superposition error on optimized geometries of trimer complexes (Part I). Chemical Physics Letters 545, pages 112-117.
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Brent Walker & Angelos Michaelides. (2010) Direct assessment of quantum nuclear effects on hydrogen bond strength by constrained-centroid ab initio path integral molecular dynamics . The Journal of Chemical Physics 133:17.
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Gregory S. Tschumper. 2008. Reviews in Computational Chemistry. Reviews in Computational Chemistry 39 90 .
Julie A. Anderson & Gregory S. Tschumper. (2006) Characterizing the Potential Energy Surface of the Water Dimer with DFT:  Failures of Some Popular Functionals for Hydrogen Bonding. The Journal of Physical Chemistry A 110:22, pages 7268-7271.
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Cornelia Kozmutza & Ernő Tfirst. (2005) Theoretical investigation of weakly interacting molecular systems using the virial theorem. International Journal of Quantum Chemistry 104:4, pages 578-585.
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Ernest R. Davidson. (2004) Bonding in FHF?, (HF)2, and FHF. International Journal of Quantum Chemistry 98:3, pages 317-324.
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M.G. Govender, S.M. Rootman & T.A. Ford. (2003) An ab initio study of the properties of some hydride dimers. Crystal Engineering 6:4, pages 263-286.
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Scott J. Wierzchowski & David A. Kofke. (2003) Hydrogen fluoride phase behavior and molecular structure: Ab initio derived potential models . The Journal of Chemical Physics 119:12, pages 6092-6099.
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Bing-Qiang Wang, Zhi-Ru Li, Di Wu, Xi-Yun Hao, Ru-Jiao Li & Chia-Chung Sun. (2003) Single-electron hydrogen bonds in the methyl radical complexes H3C⋯HF and H3C⋯HCCH: an ab initio study. Chemical Physics Letters 375:1-2, pages 91-95.
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A. Bende, M. Knapp-Mohammady & S. Suhai. (2003) BSSE-free description of intermolecular force constants in hydrogen fluoride and water dimers. International Journal of Quantum Chemistry 92:2, pages 152-159.
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Gregory S. Tschumper, Matthew L. Leininger, Brian C. Hoffman, Edward F. Valeev, Henry F. SchaeferIIIIII & Martin Quack. (2002) Anchoring the water dimer potential energy surface with explicitly correlated computations and focal point analyses. The Journal of Chemical Physics 116:2, pages 690-701.
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Kathryn N. Rankin & Russell J. Boyd. (2001) A density functional theory study of the dimers of HX (X = F, Cl, and Br). Journal of Computational Chemistry 22:13, pages 1590-1597.
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Chea-Yong Park, Yangsoo Kim & Yongho Kim. (2001) The multi-coefficient correlated quantum mechanical calculations for structures, energies, and harmonic frequencies of HF and H2O dimers. The Journal of Chemical Physics 115:7, pages 2926-2935.
Crossref
Paul E. S. Wormer & Ad van der Avoird. (2000) Intermolecular Potentials, Internal Motions, and Spectra of van der Waals and Hydrogen-Bonded Complexes. Chemical Reviews 100:11, pages 4109-4144.
Crossref
P. Çarçabal, M. Broquier, M. Chevalier, A. Picard-Bersellini, V. Brenner & P. Millié. (2000) Infrared spectra of the C2H2–HCl complexes: An experimental and ab initio study . The Journal of Chemical Physics 113:12, pages 4876-4884.
Crossref
Kathryn N Rankin, W David Chandler & Keith E Johnson. (1999) Thermodynamic calculations for reactions involving hydrogen halide polymers, ions, and Lewis acid adducts. 4. The temperature dependence of some reactions of HF and HCl. Canadian Journal of Chemistry 77:10, pages 1599-1607.
Crossref
Peter Schuster & Peter Wolschann. 1999. Hydrogen Bond Research. Hydrogen Bond Research 3 16 .

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