JTW's Evolutionary Origins - Ungar, Harry

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WebMO Project Page

• Natural Bonding Orbitals - Journal Articles
  
  
  • Balaban, Alexandru T.
    • The Role of Hybridization in Perturbative Symmetry in Chemical Structures and Reactions
    • Computers & Mathematics with Applications: Vol. 12, Is. 3-4, Pt. 2, pp. 999-1020
    • May-August 1986
      
      
  • Barbier, C.; Berthier, G.; Piazzola, D.; Del Re, G.
    • Eccentric Orbitals For Lone Pairs and Hybridization Theory: The Case of NH₃
    • Journal of Molecular Structure, THEOCHEM: Vol. 259, pp. 59-63
    • July 31, 1992
      
      
  • Carpenter, J.E.; Weinhold, F.
    • Analysis of The Geometry of The Hydroxymethyl Radical by The "Different Hybrids For Different Spins" Natural Bond Orbital Procedure
    • Journal of Molecular Structure, THEOCHEM: Vol. 169, pp. 41-62
    • August 1988
      
      
  • Cyvin, S.J.
    • Two-dimensional Hückel Molecular Orbital Theory
    • Journal of Molecular Structure, THEOCHEM: Vol. 86, Is. 4, pp. Pages 315-324
    • February 1982
  • • Two-dimensional Hückel Molecular Orbital Theory
    • Tetrahedron Letters: Vol. 22, Is. 28, pp. 2709-2712
    • 1981
      
      
  • Frankland, E.
    • On a New Series of Organic Bodies Containing Metals
    • Philosophical Transactions of the Royal Society of London: Vol. 142, pp. 417-444
    • 1852
      • Note:
        "Proposed the concept of valence in 1852, stating that each element forms compounds by uniting with a definite number of what we now call equivalents of other elements" - Linus Pauling in: The Chemical Bond (1967)
        
        
  • Foster, J.P.; Weinhold Frank
    • * Natural Hybrid Orbitals
    • Journal of the American Chemical Society: Vol. 102, Is. 24, pp. 7211-7218
    • 1980
      
      
  • Gallup, G.A.
    • * The Lewis Electron-Pair Model, Spectroscopy, and the Role of the Orbital Picture in Describing the Electronic Structure of Molecules
    • Journal of Chemical Education: Vol. 65, No. 8, pp. 671-674
    • August 1988
      
      
  • Gopinathan, M.S.
    • The Role of Hybridization in Perturbative Determination of Atomic Hybridization in Molecular Orbital Theory: A Valency Method
    • Journal of Molecular Structure, THEOCHEM: Vol. 169, pp. 379-388
    • August 1988
      
      
  • Harcourt, Richard D.
    • The Role of Hybridization in Perturbative Qualitative Valence Bond Theory: Speculations Concerning the Origin of Some Bond-length Variations
    • Journal of Molecular Structure, THEOCHEM: Vol. 169, pp. 193-209
    • August 1988
      
      
  • Hiberty, Philippe C.
    • Thinking and Computing Valence Bond in Organic Chemistry
    • Journal of Molecular Structure, THEOCHEM: Vol. 451, Is. 3, pp. 237-261
    • October 5, 1998
      
      
  • Jaffé, H.H.; Orchin, M.
    • Hybridization in Carbon Monoxide
    • Tetrahedron: Vol. 10, Is. 3-4, pp. 212-214
    • 1960
      
      
  • Julg, Andre
    • Is Hybridization Just An Artefact Or Does It Reflect Some Physical Reality?
    • Journal of Molecular Structure (Theochem): Vol. 169, pp. 125-136
    • August 1988
      
      
  • Karplus, Martin; Grant, D.M.
    • A Criterion for Orbital Hybridization and Charge Distribution in Chemical Bonds
    • Proceedings of the National Academy of Sciences, U.S.A.: Vol. 45, No. 8, pp. 1269-1273
    • August 15, 1959
      
      
  • Laing, Michael
    • * No Rabbit Ears on Water
    • Journal of Chemical Education: Vol. 64, No. 2, pp. 124-128
    • February 1987
      
      
  • Lewis, Gilbert Newton
    • * The Atom and The Molecule
    • Journal of the American Chemical Society: Vol. 38, No. 4, pp 762 - 785
    • April 1916
      • Note:
        "After the discovery of the electron numerous attempts were made to develop an electronic theory of the chemical bond. These culminated in the work of the American chemist Gilbert Newton Lewis, who in his 1916 paper, which forms the basis of the modern electronic theory of valence, discussed not only the formation of ions by the completion of stable shells of electrons but also the formation of a chemical bond, now called the covalent bond, by sharing of two electrons between the two atoms" - Linus Pauling in: The Chemical Bond (1967)
        
        
  • Louie, Steven G.
    • Cancellation Effects in Localized Orbital Theories
    • Solid State Communications: Vol. 34, Is. 9, pp. 723-727
    • June 1980
      
      
  • Löwdin, Per-Olov
    • Quantum Theory of Many-Particle Systems. I. Physical Interpretations by Means of Density Matrices, Natural Spin-Orbitals, and Convergence Problems in the Method of Configurational Interaction - *
    • Physical Review: Vol. 97, Is. 6, 1474-1489
    • March 15, 1955
  • • Quantum Theory of Many-Particle Systems. II. Study of the Ordinary Hartree-Fock Approximation - *
    • Physical Review: Vol. 97, Is. 6, 1490–1508
    • March 15, 1955
  • • Quantum Theory of Many-Particle Systems. III. Extension of the Hartree-Fock Scheme to Include Degenerate Systems and Correlation Effects - *
    • Physical Review: Vol. 97, Is. 6, 1509-1520
    • March 15, 1955
      
      
  • Maksi, Zvonimir B.
    • The Role of Hybridization in Perturbative Symmetry, Hybridization and Bonding in Molecules
    • Computers & Mathematics with Applications: Vol. 12, Is. 3-4, Pt. 2, pp. 697-723
    • May-August 1986
      
      
  • Martin, R. Bruce
    • * Localized and Spectroscopic Orbitals: Squirrel Ears on Water
    • Journal of Chemical Education: Vol. 65, No. 8, pp. 668-670
    • August 1988
      
      
  • Pappas, Jan A.
    • Hybridization and The Influence of Electronegativity: A Vartational Approach
    • Journal of Molecular Structure: Vol. 20, Is. 2, pp. 197-204
    • February 1974
      
      
  • Pualing, Linus Carl
    • * The Shared-Electron Chemical Bond
    • Proceedings of the National Academy of Sciences, U.S.A.: Vol. 14, No. 4, pp. 359-362
    • April 15, 1928
  • • * Quantum Theory and Chemistry
    • Science: Vol. 113, No. 2926, pp. 94-94
    • January 26, 1951
  • • * The Chemical Bond: A Brief Introduction to Modern Structural Chemistry
    • Cornell University Press
    • QD 469.P38 1967
      
      
  • Penotti, Fabio; Gerratt, Joseph; Cooper, David L.; Raimondi, Mario
    • The ab initio Spin-Coupled Description of Methane: Hybridization Without Preconceptions
    • Journal of Molecular Structure, THEOCHEM: Vol. 169, pp. 421-436
    • August 1988
      
      
  • Reed, Alan E.; Weinhold, Frank
    • * Natural Bond Orbital Analysis of Near-Hartree-Fock Water Dimer
    • The Journal of Chemical Physics: Vol. 78, Is. 6, pp. 4066-4073
    • March 15, 1983
  • • Natural Localized Molecular Orbitals
    • The Journal of Chemical Physics: Vol. 83, Is. 4, pp. 1736-1740
    • August 15, 1985
      
      
  • Reed, Alan E.; Weinstock, Robert B.; Weinhold, Frank
    • * Natural Population Analysis
    • The Journal of Chemical Physics: Vol. 83, Is. 2, pp. 735-746
    • July 15, 1985
      
      
  • Reed, Alan E.; Curtiss, Larry A.; Weinhold, Frank
    • Intermolecular Interactions from a Natural Bond Orbital, Donor-Acceptor Viewpoint
    • Chemical Reviews: Vol. 88, Is.6, pp. 899-926
    • September 1988
      
      
  • Sannigrahi, A.B.; Kar, Tapas
    • * Molecular Orbital Theory of Bond Order and Valency
    • Journal of Chemical Education: Vol. 65, No. 8, pp. 674-676
    • August 1988
      
      
  • Singh, A.K.; Kumar, A.; Mishra, P.C.
    • Molecular Electrostatic Properties Using Point Charges: ab initio Hybridization Displacement Charges Combined With Bond-centered Charges
    • Journal of Molecular Structure, THEOCHEM: Vol. 621, Is. 3 , pp. 261-278
    • February 28, 2003
      
      
  • Sundaram, K.
    • Hybridization in The Context of Separability of Bond Functions
    • Chemical Physics Letters: Vol. 13, Is. 3, pp. 292-294
    • March 1, 1972
      
      
  • Surján, Péter R.
    • The role of hybridization in perturbative bond theories: The existence of exact strictly localized orbitals in small molecules
    • Journal of Molecular Structure, THEOCHEM: Vol. 169, pp. 95-104
    • August 1988
      
      
  • Surján, Péter R.; Lázár, A.
    • Hybridization Effects in Localized Wave Functions
    • Journal of Molecular Structure, THEOCHEM: Vol. 455, Is. 2-3, pp. 175-182
    • December 18, 1998
      
      
  • Trindle, Carl
    • The Role of Hybridization in Perturbative Small Scale Variational Scheme Incorporating Local Orbitals With Fully Flexible Hybridization: A Local Orbital Reconstruction of Walsh's Rules
    • Journal of Molecular Structure, THEOCHEM: Vol. 169, pp. 273-287
    • August 1988
      
      
  • Trotter, J.
    • Bond Lengths in Benzene Derivatives: Hybridization or Resonance
    • Tetrahedron: Vol. 8, Is. 1-2, pp. 13-22
    • 1960
      
      
  • Weinhold, Frank; Landis, Clark R.
    • * Natural Bond Orbitals And Extensions of Localized Bonding Concepts
    • Chemistry Education - Research and Practice in Europe: Vol. 2, No. 2, pp. 91-104
    • May 2001
      
      
  • Wiberg, Kenneth B.; Murcko, Mark A.
    • The Role of Hybridization in Perturbative Bond Bending and Hybridization
    • Journal of Molecular Structure, THEOCHEM: Vol. 169, pp. 355-365
    • August 1988
      
      
  • Yang, Cao
    • Review: The Six Decades of the Hybrid Concept
    • Journal of Molecular Structure (Theochem): Vol. 169, pp. 1-31
    • August 1988
      
      
  • Ye, Shi-Yong; Zhan, Chang-Guo; Wan, Jian; Zhang, Chang-Jun
    • Ab initio Calculation of Natural Hybrid Orbitals
    • Journal of Molecular Structure, THEOCHEM, Vol. 313, Is. 2, pp. 231-236
    • October 10, 1994
      
      
  • Zavaleta, David
    • * Paradigms and Plastic Facts in the History of Valence
    • Journal of Chemical Education: Vol. 65, No. 8, pp. 677-680
    • August 1988
      
      

• Related Links
  
  
  • C4/Web MO Consortium
    
    
  • International Union of Pure and Applied Chemistry - IUPAC
    • Glossary of terms used in theoretical organic chemistry
    
    
  • Natural Bond Orbital [NBO 5.0*] Webpage
    
    
  • What Are NBOs (and Other "Natural"-Type Orbitals)?
    
    
  • Molecular Models - Electronic Properties
    
    
  • Molecular Models - NBO plots
    
    
  • Analysis of the Wavefunction, Natural Bond Orbital (NBO)
    
    
  • Gaussian 03 Online Manual - Population
    
    
  • Tutorial Example for Methylamine - Running an NBO Calculation
    
    
  • Gaussian Methylamine Input File
    
    
  • Molecular Orbitals for Methane - PDF file
    
    

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Sources and References ______________________

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J |K |L |M |N |O |P |Q
R |S |T |U |V |W |X |Y |Z

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