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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 34, 1977 - Issue 6
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Original Articles

Molecular electronic distribution functions and correlation holes Theory and application to H2, LiH and BH

G. Doggett Chemistry Department, University of York, Heslington, York, YO1 5DD, England
Pages 1739-1757 | Received 03 Jun 1977, Published online: 22 Aug 2006

Citations (25)

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Read on this site (1)

G. Doggett. (1979) Molecular electronic momentum density distribution functions and correlation holes in P-space. Molecular Physics 38:3, pages 853-862.
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Articles from other publishers (24)

Xavier Fradera, Miquel Duran & Jordi Mestres. (2000) Atomic transferability within the exchange-correlation density. Journal of Computational Chemistry 21:15, pages 1361-1374.
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Robert Ponec & Anthony J. Duben. (1999) Electron pairing and chemical bonds: Bonding in hypervalent molecules from analysis of Fermi holes. Journal of Computational Chemistry 20:8, pages 760-771.
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Jiahu Wang & Vedene H. SmithJr.Jr.. (1994) Statistical electron correlation ? coefficients and ? holes in molecules. Theoretica Chimica Acta 88:1, pages 35-46.
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J Wang, A N Tripathi & V H SmithJrJr. (1993) Electron correlation shifts on pair densities of first-row hydrides. Journal of Physics B: Atomic, Molecular and Optical Physics 26:2, pages 205-219.
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Jiahu Wang, Awadh N. Tripathi & Vedene H. SmithJr.Jr.. (1992) The influence of electron correlation on anisotropic electron intracule and extracule densities. The Journal of Chemical Physics 97:12, pages 9188-9194.
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J. Sanders & K. E. Banyard. (1992) Coulomb correlation in the H2 molecule: A two-particle density analysis. The Journal of Chemical Physics 96:6, pages 4536-4550.
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C Sarasola, J M Ugalde & R J Boyd. (1990) The evaluation of extracule and intracule densities in the first-row hydrides, LiH, BeH, BH, CH, NH, OH and FH, from self-consistent field molecular orbital wavefunctions. Journal of Physics B: Atomic, Molecular and Optical Physics 23:7, pages 1095-1105.
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W. L. Luken. 1990. The Concept of the Chemical Bond. The Concept of the Chemical Bond 287 320 .
Xuejun Feng & Jens Peder Dahl. (2004) Electron correlation forms in the LiH molecule—fermi correlation. International Journal of Quantum Chemistry 36:6, pages 689-704.
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R Moszynski & K Szalewicz. (1987) Accurate electron densities of the hydrogen molecule. Journal of Physics B: Atomic and Molecular Physics 20:17, pages 4347-4364.
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Ajit J. Thakkar. 1987. Density Matrices and Density Functionals. Density Matrices and Density Functionals 553 581 .
Leon Cohen & Chongmoon Lee. (2004) Correlation hole and physical properties: A model calculation. International Journal of Quantum Chemistry 29:3, pages 407-424.
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B S Sharma & A J Thakkar. (1984) Anisotropy of the Coulomb hole in H 2 . Journal of Physics B: Atomic and Molecular Physics 17:17, pages 3405-3416.
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Ian L. Cooper & Christopher N. M. Pounder. (2004) Effect of modified virtual orbitals on local Coulomb correlation holes in FCN. International Journal of Quantum Chemistry 23:1, pages 257-270.
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Leon Cohen & C. Frishberg. (2004) Correlation hole for an exactly solvable problem. International Journal of Quantum Chemistry 23:1, pages 249-255.
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S.K. Ghosh & B.M. Deb. (1982) Densities, density-functionals and electron fluids. Physics Reports 92:1, pages 1-44.
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William L. Luken. (2004) Evaluation of the second‐order reduced density matrix for correlated electronic wave functions. International Journal of Quantum Chemistry 22:5, pages 889-902.
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Ajit J. Thakkar. (1982) Angular-correlation coefficients for first-row atoms. Physical Review A 25:4, pages 1820-1825.
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William L. Luken & David N. Beratan. (1982) Localized orbitals and the Fermi hole. Theoretica Chimica Acta 61:3, pages 265-281.
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M. Berrondo & O. Goscinski. (1981) The coulomb hole and the correlation energy for the electron gas at intermediate densities. Chemical Physics Letters 81:1, pages 75-78.
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Ian L. Cooper & Christopher N. M. Pounder. (2004) Electron correlation effects in SCF + CI wave functions—Fermi and coulomb correlation holes in HCN . International Journal of Quantum Chemistry 17:4, pages 759-774.
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John B. Collins & Andrew StreitwieserJrJr. (2004) Integrated spatial electron populations in molecules: Application to simple molecules. Journal of Computational Chemistry 1:1, pages 81-87.
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R. Stephen Berry. 1980. Quantum Dynamics of Molecules. Quantum Dynamics of Molecules 143 195 .
P. Ros. (1979) Exact and simulated coulomb holes and coulomb correlations potentials for the ground state of the He isoelectronic systems. Chemical Physics 42:1-2, pages 9-23.
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