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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 32, 1976 - Issue 1
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Original Articles

Charge overlap effects and the validity of the multipole results for first-order molecule-molecule interaction energies. Formalism and an application to H2-H2

Kin-Chue Ng Department of Chemistry, University of Western Ontario, London, CanadaView further author information
,
William J. Meath Department of Chemistry, University of Western Ontario, London, CanadaView further author information
&
A.R. Allnatt Department of Chemistry, University of Western Ontario, London, CanadaView further author information
Pages 177-194 | Received 12 Mar 1976, Published online: 23 Aug 2006

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RichardJ. Wheatley. (1995) First-order Coulomb interaction energies for atoms and diatomic molecules. Molecular Physics 86:3, pages 443-465.
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RichardJ. Wheatley. (1993) Gaussian multipole functions for describing molecular charge distributions. Molecular Physics 79:3, pages 597-610.
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A. Koide, T.R. Proctor, A.R. Allnatt & WilliamJ. Meath. (1986) Charge overlap effects for first-order molecule-molecule interactions, through high partial wave order, using the N2-N2 interaction as a model. Molecular Physics 57:3, pages 491-507.
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Grzegorz Chałasiński. (1986) Intramolecular correlation correction to the first-order interaction energy between H2 molecules and its influence on the H2-H2 potential surface. Molecular Physics 57:2, pages 427-439.
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N. Corbin, WilliamJ. Meath & A.R. Allnatt. (1984) Second virial coefficients, including quantum corrections, for nitrogen using model potentials. Molecular Physics 53:1, pages 225-232.
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C.S. Murthy, S.F. O'Shea & I.R. McDonald. (1983) Electrostatic interactions in molecular crystals. Molecular Physics 50:3, pages 531-541.
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G.E.W. Bauer & C. Huiszoon. (1982) Parameterization of site-site potentials in the spherical expansion formalism A point charge model for the electrostatic interaction of the aza-benzene molecules. Molecular Physics 47:3, pages 565-583.
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Kyoko Watanabe, A.R. Allnatt & WilliamJ. Meath. (1981) On the validity and properties of the atom-atom potential as a function of intermolecular separation, configuration, and partial wave order. Molecular Physics 42:1, pages 165-191.
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EdwinS. Campbell & Mihaly Mezei. (1980) A cooperative calculation and analysis of electric fields, induced dipole vectors and lattice energies for rotationally ordered ices IX, II and disordered Ih. Molecular Physics 41:4, pages 883-905.
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Kin-Chue Ng, WilliamJ. Meath & A.R. Allnatt. (1979) Charge overlap effects and the validity of the multipole results for first-order molecule-molecule intermolecular forces using pair interactions involving the ground state H2, N2, CO2, HF and LiH molecules as models. Molecular Physics 38:2, pages 449-463.
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Kin-Chue NG, WilliamJ. Meath & A.R. Allnatt. (1979) A reliable semi-empirical approach for evaluating the isotropic intermolecular forces between closed-shell systems.. Molecular Physics 37:1, pages 237-253.
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Fred Mulder, Ad van der Avoird & PaulE. S. Wormer. (1979) Anisotropy of long range interactions between linear molecules: H2-H2 and H2-He. Molecular Physics 37:1, pages 159-180.
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M.J. Clugston. (1978) The calculation of intermolecular forces. A critical examination of the Gordon-Kim model. Advances in Physics 27:6, pages 893-912.
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Kin-Chue Ng, WilliamJ. Meath & A.R. Allnatt. (1977) Validity of the multipole results for first-order molecule-molecule interaction energies.. Molecular Physics 33:3, pages 699-715.
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Anders Öhrn, Jose M. Hermida-Ramon & Gunnar Karlström. (2016) Method for Slater-Type Density Fitting for Intermolecular Electrostatic Interactions with Charge Overlap. I. The Model. Journal of Chemical Theory and Computation 12:5, pages 2298-2311.
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N. Yükçü, İ. Şenlik & E. Öztekin. (2011) Calculation of electric multipole moment integrals with the different screening parameters via the Fourier transform method. International Journal of Quantum Chemistry 112:2, pages 414-425.
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Konrad Patkowski, Tatiana Korona, Robert Moszynski, Bogumil Jeziorski & Krzysztof Szalewicz. (2002) Ab initio potential energy surface and second virial coefficient for He–H2O complex. Journal of Molecular Structure: THEOCHEM 591:1-3, pages 231-243.
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P. L. A. Popelier & D. S. Kosov. (2001) Atom–atom partitioning of intramolecular and intermolecular Coulomb energy. The Journal of Chemical Physics 114:15, pages 6539-6547.
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V. Buch. (1994) Path integral simulations of mixed para -D2 and ortho -D2 clusters: The orientational effects . The Journal of Chemical Physics 100:10, pages 7610-7629.
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Masanori Tachikawa, Kazunari Suzuki, Kaoru Iguchi & Tomoo Miyazaki. (1994) Symmetry-adapted perturbation theory of the intramonomer correlation effects in intermolecular forces. The Journal of Chemical Physics 100:3, pages 1995-2009.
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Robert Moszynski, Bogumil/ Jeziorski, Artur Ratkiewicz & Stanisl/aw Rybak. (1993) Many-body perturbation theory of electrostatic interactions between molecules: Comparison with full configuration interaction for four-electron dimers. The Journal of Chemical Physics 99:11, pages 8856-8869.
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Fred Moshary, Nancy H. Chen & Isaac F. Silvera. (1993) Pressure dependence of the vibron in , HD, and : Implications for inter- and intramolecular forces . Physical Review B 48:17, pages 12613-12619.
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Xuehe Zheng & Michael C. Zerner. (1993) Electric multipole moment integrals evaluated over slater-type orbitals. International Journal of Quantum Chemistry 48:S27, pages 431-450.
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John E. HunterIIIIII, David G. TaylorIIIIII & Herbert L. Strauss. (1992) Calculation of the rotational Raman spectrum of H2 dissolved in water. The Journal of Chemical Physics 97:1, pages 50-59.
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Q. Zhang, L. Chenyang, Y. Ma, F. Fish, M. M. Szczȩśniak & V. Buch. (1992) Intermolecular potential of H2O⋅⋅⋅H2 in the van der Waals region. An a b   i n i t i o study . The Journal of Chemical Physics 96:8, pages 6039-6047.
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Man-Chor Chan, Szetsen S. Lee, Mitchio Okumura & Takeshi Oka. (1991) Laser spectroscopic studies of the pure rotational U (0) and W (0) transitions of solid parahydrogen . The Journal of Chemical Physics 95:1, pages 88-97.
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Krzysztof Szalewicz, Samuel J. Cole, Wl/odzimierz Kol/os & Rodney J. Bartlett. (1988) A theoretical study of the water dimer interaction. The Journal of Chemical Physics 89:6, pages 3662-3673.
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Valerio Magnasco, Camilla Costa & Giuseppe Figari. (1988) Electrostatic interactions and the shape of van der Waals dimers. Journal of Molecular Structure: THEOCHEM 169, pages 105-117.
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B. Bussery & M. Aubert-Frécon. (1988) Coulomb interaction energy including overlap effects between two one-active electron atoms in various electronic states. Application to the interaction Li(2 s )+Li(2 s ) . The Journal of Chemical Physics 88:9, pages 5663-5672.
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P. Claverie. 1988. Molecules in Physics, Chemistry, and Biology. Molecules in Physics, Chemistry, and Biology 393 415 .
Molly Moon & David W. Oxtoby. (1986) Collision-induced absorption in gaseous N2. The Journal of Chemical Physics 84:7, pages 3830-3842.
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P. Claverie. 1986. Structure and Dynamics of Molecular Systems. Structure and Dynamics of Molecular Systems 1 33 .
Lise Lotte Poulsen & Gert Due Billing. (1984) Vibrational deactivation of CO(v = 1) by p-H2. The importance of the higher-order multipole moments. Chemical Physics 89:2, pages 219-222.
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George Birnbaum, Shih-I Chu, A. Dalgarno, Lothar Frommhold & E. L. Wright. (1984) Theory of collision-induced translation-rotation spectra: -He . Physical Review A 29:2, pages 595-604.
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Jan Van KranendonkJan Van Kranendonk. 1983. Solid Hydrogen. Solid Hydrogen 29 51 .
Lise Lotte Poulsen & Gert D. Billing. (1982) Vibrational deactivation of CO(υ = 1) by p-H2 and o-H2. Chemical Physics 73:3, pages 313-322.
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Lise Lotte Poulsen. (1982) An analytical representation of the H2 + CO potential. Chemical Physics 68:1-2, pages 29-40.
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O. Novaro, S. Castillo, W. Kołos & A. Leś. (2004) Three‐body potential energy terms for methane trimers. International Journal of Quantum Chemistry 19:4, pages 637-648.
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Isaac F. Silvera. (1980) The solid molecular hydrogens in the condensed phase: Fundamentals and static properties. Reviews of Modern Physics 52:2, pages 393-452.
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Ad Avoird, Paul E. S. Wormer, Fred Mulder & Rut M. Berns. 1980. Van der Waals Systems. Van der Waals Systems 1 51 .
Marc van Hemert & Ad van der Avoird. (1979) A b   i n i t i o calculation of the first order interaction energy in excited dimers. The H2O–H2O and H2O–Ne dimers . The Journal of Chemical Physics 71:12, pages 5310-5323.
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I. G. Kaplan. (2004) Modern state of intermolecular interaction theory. International Journal of Quantum Chemistry 16:3, pages 445-465.
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Mihaly Mezei & Edwin S Campbell. (1978) Computer algorithms and programs for permanent multipole and induced dipole interaction energies and dipole vectors in crystals. Journal of Computational Physics 29:2, pages 297-301.
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Bogumił Jeziorski, Krzysztof Szalewicz & Grzegorz Chałasiński. (2004) Symmetry forcing and convergence properties of perturbation expansions for molecular interaction energies. International Journal of Quantum Chemistry 14:3, pages 271-287.
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