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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 66, 1989 - Issue 2
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Original Articles

Heisenberg-model cluster expansion for half-filled Hubbard and PPP models

R.D. Poshusta Department of Chemistry, Washington State University, Pullman, Washington, 99164-4630, U.S.A.
,
T.G. Schmalz Department of Marine Sciences, Texas A & M University at Galveston, Galveston, Texas, 77553, U.S.A.
&
D.J. Klein Department of Marine Sciences, Texas A & M University at Galveston, Galveston, Texas, 77553, U.S.A.
Pages 317-332 | Received 21 Jul 1988, Accepted 16 Sep 1988, Published online: 26 Oct 2007

Citations (26)

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Read on this site (3)

T.P. Živković, D.J. Klein & T.G. Schmalz. (2000) Covalent Isoresonance. Polycyclic Aromatic Compounds 13:4, pages 457-471.
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D.J. Klein, T.G. Schmalz & L. Bytautas. (1999) Chemical Sub-Structural Cluster Expansions For Molecular Properties. SAR and QSAR in Environmental Research 10:2-3, pages 131-156.
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D.J. Klein, S.A. Alexander & M. Randić. (1989) Polyradicals and High-Spin Hydrocarbons. Molecular Crystals and Liquid Crystals Incorporating Nonlinear Optics 176:1, pages 109-114.
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Articles from other publishers (23)

Thomas G. Schmalz, Luis Serrano-Andrés, Vicenta Sauri, Manuela Merchán & Josep M. Oliva. (2011) A distance-dependent parameterization of the extended Hubbard model for conjugated and aromatic hydrocarbons derived from stretched ethene. The Journal of Chemical Physics 135:19.
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Jian Wu, T. G. Schmalz & D. J. Klein. (2003) An extended Heisenberg model for conjugated hydrocarbons. II. Kekulé basis. The Journal of Chemical Physics 119:21, pages 11011-11016.
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Jian Wu, T. G. Schmalz & D. J. Klein. (2003) Semiempirical valence-bond resonance energies for alternant conjugated hydrocarbons containing four-membered rings. International Journal of Quantum Chemistry 95:4-5, pages 455-460.
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Jian Wu, T. G. Schmalz & D. J. Klein. (2002) An extended Heisenberg model for conjugated hydrocarbons. The Journal of Chemical Physics 117:22, pages 9977-9982.
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O. Ivanciuc, L. Bytautas & D. J. Klein. (2002) Mean-field resonating-valence-bond theory for unpaired π-electrons in benzenoid carbon species. The Journal of Chemical Physics 116:11, pages 4735-4748.
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M.A. Garcia-Bach. 2002. Valence Bond Theory. Valence Bond Theory 729 768 .
T.G. Schmalz. 2002. Valence Bond Theory. Valence Bond Theory 535 564 .
D.J. Klein. 2002. Valence Bond Theory. Valence Bond Theory 447 502 .
Jacek Karwowski & Norbert Flocke. (2002) Relations between Pariser-Parr-Pople and Heisenberg models. International Journal of Quantum Chemistry 90:3, pages 1091-1098.
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D. J. Klein & N. H. March. (2001) Molecular magnetism via resonating valence bonds for conjugated radicals and selected transition metal complexes. International Journal of Quantum Chemistry 85:4-5, pages 327-344.
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D.J. Klein. 1999. Pauling's Legacy - Modem Modelling of the Chemical Bond. Pauling's Legacy - Modem Modelling of the Chemical Bond 403 421 .
D.J. Klein. 1998. Theoretical Organic Chemistry. Theoretical Organic Chemistry 33 50 .
Shuhua Li, Jing Ma & Yuansheng Jiang. (1997) Electron Correlation and Magnetism:  A Simple Molecular Orbital Approach for Predicting Ground-State Spins of Conjugated Hydrocarbons. The Journal of Physical Chemistry A 101:30, pages 5587-5592.
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Shuhua Li, Jing Ma & Yuansheng Jiang. (1997) Strength of Spin Coupling in High-Spin Organic Molecules. The Journal of Physical Chemistry A 101:30, pages 5567-5573.
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Jing Ma, Shuhua Li & Yuansheng Jiang. (1997) Can the Low-Lying Electronic States of Benzenoid Hydrocarbons Be Described by the Semiempirical Valence Bond Approach?. The Journal of Physical Chemistry A 101:26, pages 4770-4775.
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M. A. Garcia-Bach, P. Blaise & J.-P. Malrieu. (1992) Dimerization of polyacetylene treated as a spin-Peierls distortion of the Heisenberg Hamiltonian. Physical Review B 46:24, pages 15645-15651.
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Xiangzhu Li & Josef Paldus. (2004) Valence bond approach exploiting Clifford algebra realization of Rumer–Weyl basis. International Journal of Quantum Chemistry 41:1, pages 117-146.
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X. Li & J. Paldus. (1991) Valence bond approach to the Pariser-Parr-Pople Hamiltonian and its application to simple π-electron systems. Journal of Molecular Structure: THEOCHEM 229, pages 249-278.
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R.D. Poshusta & D.J. Klein. (1991) Ab initio valence bond cluster expansion for an alternating infinite chain of hydrogen atoms. Journal of Molecular Structure: THEOCHEM 229, pages 103-113.
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T. G. Schmalz. (1991) Cluster expansion of the Hubbard model energy of acyclic conjugated hydrocarbons. The Journal of Chemical Physics 94:2, pages 1191-1195.
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Josef Paldus & Xiangzhu Li. (1991) PPP-VB Theory of π-Electron Systems: Electron Delocalization, Molecular Symmetry, and Resonance. Israel Journal of Chemistry 31:4, pages 351-362.
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Mary C. McHughes & R. D. Poshusta. (1990) Graph-theoretic cluster expansions. Thermochemical properties for alkanes. Journal of Mathematical Chemistry 4:1, pages 227-249.
Crossref
T. P. Živković, B. L. Sandleback, T. G. Schmalz & D. J. Klein. (1990) Heisenberg model for the square-planar lattice and fragments. Physical Review B 41:4, pages 2249-2256.
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