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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 33, 1977 - Issue 1
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Original Articles

Ab initio calculations on the H4 van der Waals dimer: perturbation dispersion energy versus CI treatment

Michał Jaszuński Equipe de Recherche No. 139 du CNRS, Institut Le Bel, Université Louis Pasteur, 67008, Strasbourg, France; Institute of Organic Chemistry, Polish Academy of Sciences, Warsaw 42, Poland
,
Elise Kochanski Equipe de Recherche No. 139 du CNRS, Institut Le Bel, Université Louis Pasteur, 67008, Strasbourg, France
&
Per Siegbahn Institute of Theoretical Physics, University of Stockholm, Vanadisvägen 9, S-11346, Stockholm, Sweden
Pages 139-146 | Received 12 Jul 1976, Published online: 22 Aug 2006

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Junko Habasaki. (1990) Molecular dynamics simulation of molten Li2CO3 and Na2CO3 . Molecular Physics 69:1, pages 115-128.
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S.L. Price & A.J. Stone. (1980) Evaluation of anisotropic model intermolecular pair potentials using an ab initio SCF-CI surface. Molecular Physics 40:4, pages 805-822.
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M. Ahlström, B. Jönsson & G. Karlström. (1979) Ab initio molecular orbital calculations on hydrogen- and non-hydrogen-bonded complexes. H2CO·H2O and H2CO·H2S. Molecular Physics 38:4, pages 1051-1059.
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Articles from other publishers (34)

Inge Røeggen & Peter Wind. (1992) A theoretical study of the (H2)2 dimer. I. Bonding. Chemical Physics 167:3, pages 247-261.
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H. Lavendy, J.M. Robbe & J.P. Flament. (1992) Comparison between limited CI and valence bond calculations for van der Waals systems: application to the H2H2 potentials. Chemical Physics Letters 196:3-4, pages 377-383.
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Arnold I. Boothroyd, John E. Dove, William J. Keogh, Peter G. Martin & Michael R. Peterson. (1991) Accurate a b   i n i t i o potential energy computations for the H4 system: Tests of some analytic potential energy surfaces . The Journal of Chemical Physics 95:6, pages 4331-4342.
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B J Costa Cabral, M Natalia, D S Cordeiro & M M Telo da Gama. (1991) The structure of molten CsAu: ab initio and Monte Carlo study. Journal of Physics: Condensed Matter 3:29, pages 5615-5620.
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Bohdan Schneider, Pavel Hobza & Rudolf Zahradn�k. (1988) Potential energy surface of the (H2)2 dimer: an MP2 study. Theoretica Chimica Acta 73:2-3, pages 201-206.
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Kenneth B. Wiberg & Mark A Murcko. (2004) Nonbonded interactions. 1. Anisotropic hydrogen‐hydrogen interactions. Journal of Computational Chemistry 8:8, pages 1124-1130.
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J. A. MontgomeryJr.Jr. & H. H. Michels. (1987) On the stability of H4 in C 3 v symmetry . The Journal of Chemical Physics 86:10, pages 5882-5883.
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S. Roszak, W. A. Sokalski, P. C. Hariharan & Joyce J. Kaufman. (1986) Procedure supplementing SCF interaction energies by dispersion term evaluated in dimer basis set within variation-perturbation approach. Theoretica Chimica Acta 70:2, pages 81-88.
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F. J. Olivares Del Valle, S. Tolosa, A. Lopez Piñeiro & A. Requena. (2004) Ab initio calculations of intermolecular potentials. The ground state of the ArH 2 van der Waals molecule . Journal of Computational Chemistry 6:1, pages 39-45.
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L. Kurdi, E. Kochansk & G.H.F. Diercksen. (1985) Determination of the basis set superposition error with “DZP” basis sets in SCF calculations: CO + H2, NH3 + H2, H2 + H2. Chemical Physics 92:2-3, pages 287-294.
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Bijan K. Rao & Neil R. Kestner. (1984) A b   i n i t i o calculations on negatively charged water clusters . The Journal of Chemical Physics 80:4, pages 1587-1592.
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E. Kochanski. (1984) Intermolecular interactions : use of small basis sets in ab initio calculations. Journal of Molecular Structure: THEOCHEM 107, pages 49-57.
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M. A. Basharov, M. V. Vol'kenshtein, I. B. Golovanov, G. L. Ermakov, V. V. Nauchitil'V. M. Sobolev. (1984) Bond-bond interactions. Journal of Structural Chemistry 25:3, pages 356-360.
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Martin Jungen & Volker Staemmler. (1983) Rydberg states of H4. Chemical Physics Letters 103:3, pages 191-195.
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K. Hirao & S. Yamabe. (1983) Theoretical study on the structure and stability of hydrogen-ion clusters H+ and H− (n = 3, 5, 7, 9, 11, 13). Chemical Physics 80:3, pages 237-243.
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Marshall D. Newton & Neil R. Kestner. (1983) The water dimer: Theory versus experiment. Chemical Physics Letters 94:2, pages 198-201.
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Peter G. Burton & Ulrich E. Senff. (1982) The (H2)2 potential surface and the interaction between hydrogen molecules at low temperatures. The Journal of Chemical Physics 76:12, pages 6073-6087.
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E. Kochanski & J. Prissette. (1981) Effect of ionic charge on energy contributions to the interaction of an ion with a polar molecule: ab initio calculations for M⋯H2O (M = Mg, Mg+, Mg2+, Ca, Ca+, Ca2+). Chemical Physics Letters 80:3, pages 564-568.
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E. Kochanski & D.R. Flower. (1981) AB initio calculations of the OHH2 potential energy surface. Chemical Physics 57:1-2, pages 217-225.
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Jozef Noga, Miroslav Urban, Vladimír Kellö & Ivan Hubač. (1981) Fourth-order diagrammatic MB-RSPT calculations of the interaction energy between two helium atoms. Theoretica Chimica Acta 59:3, pages 309-317.
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U. Buck, F. Huisken, J. Schleusener & J. Schaefer. (1981) State resolved rotational excitation in HD+D2 collisions. I. Angular dependence of 0→1 transitions. The Journal of Chemical Physics 74:1, pages 535-544.
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ZdeněK Slanina. 1981. Advances in Quantum Chemistry Volume 13. Advances in Quantum Chemistry Volume 13 89 153 .
E. Kochanski. 1981. Intermolecular Forces. Intermolecular Forces 15 31 .
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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Gunnar Karlstr�m. (1980) A new method for approximate estimates of the dispersion interaction between two molecules. Theoretica Chimica Acta 55:3, pages 233-241.
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R. Stephen Berry. 1980. Quantum Dynamics of Molecules. Quantum Dynamics of Molecules 143 195 .
Pavel Hobza & Rudolf Zahradník. 1980. Van der Waals Systems. Van der Waals Systems 53 90 .
Ad Avoird, Paul E. S. Wormer, Fred Mulder & Rut M. Berns. 1980. Van der Waals Systems. Van der Waals Systems 1 51 .
Francis H. Ree & Charles F. Bender. (1979) Repulsive intermolecular potential between two H2 molecules. The Journal of Chemical Physics 71:12, pages 5362-5375.
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S.L. Price & A.J. Stone. (1979) Correction for basis superposition error in correlated wavefunctions. Chemical Physics Letters 65:1, pages 127-131.
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Z. Slanina. (2004) Multimolecular clusters: Their isomerism and effective characteristics evaluated by quantum chemistry. International Journal of Quantum Chemistry 16:1, pages 79-86.
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Z. Slanina. (1979) Isomeric structures, weights and effective characteristics of clusters. Advances in Molecular Relaxation and Interaction Processes 14:2, pages 133-148.
Crossref
T. Wasiutynski, A. van der Avoird & R. M. Berns. (1978) Lattice dynamics of the ethylene crystal with interaction potentials from a b   i n i t i o calculations . The Journal of Chemical Physics 69:12, pages 5288-5300.
Crossref
George D. Purvis & Rodney J. Bartlett. (1978) The potential energy curve for the X 1Σ g + state of Mg2 calculated with many-body perturbation theory . The Journal of Chemical Physics 68:5, pages 2114-2124.
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