> From chemistry-request@ccl.net Mon Mar 6 04:32:24 1995 Date: Mon, 06 Mar 1995 09:47:14 +0100 From: savary@sc2a.unige.ch (Francois Savary) Subject: CCL:EHMO and ASED on organometallics (summary) X-Sender: savary@sc2a.unige.ch To: CHEMISTRY@ccl.net Message-id: <01HNT7WLPPAQ001PK5@uni2b.unige.ch> Hello, I have asked one week ago the following question : >I was wondering if someone out there knows of the existence of a review >article on Extended Hueckel calculations on transition metals, with or >without ASED corrections. If someone has a bibliography work on the subject, >I would be also very much interested. Thank you to everybody who replied. The bibliography that comes with the cacao package you kind find at infomeister seems to be a good starting point (see enclosed a copy thereafter). here comes the answer I got, I have cut the ones that asked for a summary. See you Francois ---------------------------------------------------------------------------- Francois Savary University of Geneva Department of Physical Chemistry CHIFI Weber 30 quai Ernest-Ansermet CH-1211 Geneva 4 Lab : 112 Phone : +4122 702 65 32 Fax : +4122 702 65 18 e-mail : savary@sc2a.unige.ch HTML : http://scsg9.unige.ch/tabmat.html (in french) : http://scsg9.unige.ch/eng/toc.html (in english) resume : http://scsg9.unige.ch/eng/cv.html ---------------------------------------------------------------------------- the summary starts here ------------------------------------------------------------------------------ Dear Dr. Savary, You might try the book Theoretical Heterogeneous Catalysis by R.A. van Santen (World Scientific, Singapore, 1991?). There are many references to papers on adsorption of small molecules on surfaces of transition metals. Many of these papers deal with EHT, with and without ASED. Regards, A.P.J. Jansen Theory group, Laboratory of Inorganic Chemistry and Catalysis Eindhoven University of Technology ----------------------------------------------------------------------------- Hi Francois: In the node 128.146.36.5 (www.ccl.net), in the directory: pub/chemistry/software/MS-WIUNDOWS/cacao exist a file: cacao40.exe this is a autoextract file for DOS. This is a Extended Huckel Package with graphical features. Well, when you extract this file, will be a file "biblio.txt". contain a review of extended hueckel calculations on transition metal complexes and more. Hope that help you. Grettings... Antonio Antonio Buljan Department de Quimica Fisica Facultat de Quimica Universitat de Barcelona Barcelona, Espanya. E-mail: antonio@linus.qui.ub.es ------------------------------------------------------------------------------ From: "H. Tang (UH-Chem)" The attached was the bibiographic document of CACAO program written by Carlos Mialli and coworkers. It's very helpful as a fair comprehensive list of the references on EHT. Aaron ------------------------------------------------------------------------ SELECTED BIBLIOGRAPHY ON EXTENDED HUECKEL MOLECULAR ORBITALS THEORY ------------------------------------------------------------------------ BOOKS 1) Molecular Orbital Theory. An Introductory Lecture Note and Reprint Volume, Ballhausen C.J. and Gray Harry B., W.A. Benjamin, 1965 2) Sigma Molecular Orbital Theory, Sinanoglu Oktay and Wiberg Kenneth B., Yale Univ. Press, 1970. 3) Introduction to Applied Quantum Chemistry, McGlynn S.P., Vanquickenborne L. G.; Kinoshita M. and Caroll D.G., Holt, Rinehart and Winston, 1972. (chapter 4) 4) Quantum Chemistry, Lowe J.P., Academic Press, 1978. (chapters 10,14) 5) Molecular structure and bonding. The qualitative molecular orbital approach, Gimarc B.M., Academic Press, 1979. 6) Molecular Shapes, Burdett Jeremy, John Wiley & Sons, 1980. 7) Theorie de la Structure Moleculaire, Minkine V., Simkine and Miniaev Ruslan, MIR, 1982. (chapter 10) 8) Orbital Interactions in Chemistry, Albright T.A., Burdett J.K. and Whangbo M.H., John Wiley & Sons, 1985. (The reference book for EHMO-FMO) 9) Applied Quantum Chemistry, Naray-Szabo G., Surjan P.R., Angyan J,G., D. Reidel Publ., 1987 GENERAL THEORY 1) An Extended Hueckel Theory. I. Hydrocarbons, Hoffmann Roald , J. Chem. Phys., 1963, 39, 1397-1412 2) Theory of Polyhedral Molecules. I. Physical Factorizations of the Secular Equation, R. Hoffmann and W. N. Lipscomb, J. Chem Phys., 36, 1962, 2179. 3) Theory of Polyhedral Molecules. III. Population Analyses and Reactivities for the Carboranes, R. Hoffmann and W. N. Lipscomb, J. Chem. Phys., 36, 1962, 3489. 4) The Boron Hydrides; LCAO-MO and Resonance Studies, R. Hoffmann and W. N. Lipscomb, J. Chem. Phys., 37, 1962, 2872. 5) An Extended Hueckel Theory. II. Sigma Orbitals in the Azines, R. Hoffmann, J.Chem. Phys., 40, 1964, 2745. 6) An Extended Hueckel Theory. III. Compounds of Boron and Nitrogen, R. Hoffmann, J. Chem. Phys., 40, 1964, 2474. 7) An Extended Hueckel Theory. IV. Carbonium Ions, R. Hoffmann, J. Chem. Phys., 1964, 40, 2480 5) Extended Hueckel Theory. V. Cumulenes, Polyenes, Polyacetylenes and Cn, R. Hoffmann, Tetrahedron, 1966, 22, 521 6) Extended Hueckel Theory . VI . Excited States and Photochemistry of Diazirines and Diazomethanes, R. Hoffmann, Tetrahedron, 1966, 22, 539 7) Extended Hueckel theory and molecular Hartree-Fock SCF theory, Boer F.P., Newton M.D., Lipscomb W.N., Proc. Natl. Acad. Sc., 1964, 52, 890-893 8) Basis of Extended Hueckel Formalism, Blyholder G., Coulson C.A., Theoret. Chim. Acta (Berl.), 1968, 10, 316-324 9) Why Three-Dimensional Hueckel Theory Works and Where It Breaks Down, Allen Leland C. in Sigma Molecular Orbital Theory by Sinanoglu O. and Wiberg K.B., 1970, 227-249 10) Some comments on the extended Hueckel method, Woolley R.G., Nouv. J. Chim., 1981, 5, 219-225 11) Estimates for the extended Hueckel constant K, Woolley R.G., Nouv. J. Chim., 1981, 5, 227-232 12) Use of semi-empirical molecular orbital theory for study of electronic structures of transition metal complexes, Fenske Richard F., Pure & Appl. Chem. , 1988, 60, 1153-1162 13) Some comments on approximate LCAO molecular orbital theory in organometallic chemistry: Getting more by doing less?,Bursten Bruce E., Pure & Appl. Chem. , 1991, 63, 839-844 WOLFSBERG-HELMHOLZ FORMULA, CONSTANT K 1) The Electronic Structure of MnO4-, CrO4-, and ClO4-, Wolfsberg M. and Helmholz L. J. Chem. Phys., 1952, 20, 837-843 2) Counterintuitive Orbital Mixing in Semiempirical and Ab Initio Molecular orbital Calculation, Ammeter J.H., Buergi H.-B., Thibeault J.C., Hoffmann R., J. Am. Chem. Soc., 1978, 100, 3686-3692 3) Counterintuitive Orbital Mixing, Whangbo Myung-Hwan and Hoffmann Roald, J. Chem. Phys., 1978, 68, 5498-5500 4) About Counterintuitive Orbital Mixing and Bond Population, Jorge F.E., Gianbiagi M., de Giambiagi M.S., Theoret. Chim. Acta (Berl.), 1983, 63, 529-539 MULLIKEN POPULATION ANALYSIS 1) Electron Population Analysis on LCAO-MO Molecular Wave Functions. I, Mulliken R.S. J. Chem. Phys., 1955, 23,1833 2) Electron Population Analysis on LCAO-MO Molecular Wave Functions. II. Overlap Populations, Bond Orders, and Covalent Bond Energies, Mulliken R.S. J. Chem. Phys., 1955, 23,1841 3) Electron Population Analysis on LCAO-MO Molecular Wave Functions. III Effects of Hybridization on Overlap and Gross AO Populations, Mulliken R.S. J. Chem. Phys., 1955, 23,2338 4) Electron Population Analysis on LCAO-MO Molecular Wave Functions. IV. Bondong and Antibonding in LCAO and Valence-Bond Theories, Mulliken R.S. J. Chem. Phys., 1955, 23,2343 5) Atomic Orbital Populations and Atomic Charges from Self-consisten Field Molecular Orbital Wavefunctions, Edgecombe K.E., Boyd R.J., J. Chem. Soc., Faraday Trans. 2, 1987, 83, 1307-1315 6) Classical chemical concepts from ab initio SCF calculations, Baker Jon, Theor. Chim. Acta, 1985, 68, 221-229 VALENCE STATE IONIZATION POTENTIAL 1) Electronegativities IV. Orbital electronegativities of the neutral atoms of the periods 3A and 4A and of positive ions of period 1 and 2, Hinze J., Jaffe H.H., J. Phys. Chem., 1963, 67, 1501-1503 2) Valence Orbital Ionization Potential from atomic spectral data, Basch Harold , Gray Harry B., Theoret. Chim. Acta (Berl.), 1965, 3, 458-464 3) Molecular orbital theory for octahedral and tetrahedral metal complexes, Basch Harold , Viste A., Gray Harry B., J. Chem. Phys., 1966, 44, 10-19 4) Valence State Ionization Potentials of elements in the second transition period, Baranovskii V.I., Nikol'skii A.B., Theor. Exp. Chem., 1967, 3, 309-315 5) Electron Binding Energies in Free Atoms, Lotz Wolfgang, J. Opt. Soc. Am., 1970, 60, 206-210 6) Ionization Potentials and Ionization Limits Derived from the Analyses of Optical Spectra, Moore Charlotte E., Nat. Stand. Ref. Data Ser., Nat. Bur. Stand. (U.S.), 1970, 34, 1-8 7) The Valence Orbital Ionization Potential of the First Transition-Metal Atoms and Ions, Anno T. and Sakai Y., Theoret. Chim. Acta (Berl.), 1970, 18, 208-222 8) Valence Orbital Ionization Potential of 1s2 2sm 2pn Atoms and Ions, Anno T., Theoret. Chim. Acta (Berl.), 1970, 18, 223-234 9) The Orbital Ionization Potential of the atoms and ions of heavy elements, Charkin O.P., Russian J. Inorg. Chem., 1974, 19, 1589-1592 10) Valence Orbital Ionization Potential for second-row transition elements, Munita R., Letelier J.R., Theoret. Chim. Acta (Berl.), 1981, 65, 167-171 11) Extended Hueckel parameters from Density Functional Theory, Vela A., Gazquez J.L., J. Phys. Chem., 1988, 92, 5688-5693 12) Extended Hueckel parameters for third-row transition elements, Jostes R., Theoret. Chim. Acta (Berl.)., 1988, 74, 229-235. EXPONENTS FOR THE SLATER TYPE ORBITALS 1) Approximate Radial Functions for First-Row Transition-Metal Atoms and Ions. I. Inner-Shell, 3d and 4s Atomic Orbitals, Richardson James W.; Nieuwpoort W.C.; Powell R.R.; Edgell W.F., J. Chem. Phys., 1962, 36, 1057-1061 2) Approximate Radial Functions for First-Row Transition-Metal Atoms and Ions. II. 4p and 4d Atomic Orbitals, Richardson James W.; Powell R.R.; Nieuwpoort W.C., J. Chem. Phys., 1963, 38, 796-801 3) Atomic Shielding Parameters, Burns Gerald, J. Chem. Phys., 1964, 41, 1521-1522 4) Approximate Analytical Orbital Functions for Second and Third-Row Transition Metal, Basch Harold , Gray Harry B., Theoret. Chim. Acta (Berl.), 1966, 4, 367-376 5) Atomic screening constants for SCF functions , Clementi Enrico, Raimondi D.L., J. Chem. Phys., 1963, 38, 2686-2689 6) Atomic screening constants for SCF functions II. Atoms with 37 to 86 electrons, Clementi Enrico, Raimondi D.L., Reinhardt, J. Chem. Phys., 1967, 47, 1300-1307 7) Roothaan-Hartree-Fock Atomic Wavefunctions. Basis Functions and Their Coefficients for Ground and Certain Excited States of neutral and Ionized Atoms, Z < 54, Clementi Enrico, Roetti Carla, Atomic Data and Nuclear Data Tables, 1974, 14, 177-478 8) Roothaan-Hartree-Fock atomic wavefunctions. Slater Basis-set Exapansion for Z= 55-92, McLean A.D. and McLean R.S., Atomic Data and Nuclear Data Tables, 1981, 26, 197-380 9) An X-a optimized atomic orbital basis, Bursten E.B., Jensen J.R. and Fenske R.F., J. Chem. Phys., 1978, 68, 3320-3321 10) Analytic atomic shielding parameters, Bessis N., Bessis G., J. Chem. Phys., 1981, 74, 3628-3630 11) Molecular Orbital Theory of Organometallic Compounds. Part VII. A Comparison of the 3d Radial Wave Functions of the First Transition Series, Brown Davide and Fitzpatrick Noel J., J. Chem. Soc. (A), 1966, 941-945 12) Consisten Approximante Wavefunctions for all Elements of the Periodic Table, Fitzpatrick Noel J.; Murphy George H., Inorg. Chim. Acta., 1984, 87, 41-46 13) Double Zeta d Radial Wave Functions for Transition Elements, Fitzpatrick Noel J.; Murphy George H., Inorg. Chim. Acta., 1986, 111, 139-140 14) Table of Parameters for Extended Hueckel Calculations, collected by Santiago Alvarez, Univeristat de Barcelona (Spain), 1989 EH TOTAL ENERGY AND AB-INITIO RESULTS 1) The isoelectronic principle and the accuracy of binding energies in the Hueckel method, Goodisman J., J. Am. Chem. Soc., 1969, 91, 6552- 6554 2) Near-Minimum basis set SCF calculations on HCl as source of transferable parameters, Boyd D.B., Theoret. Chim. Acta (Berl.), 1971, 20, 273-281 3) Some approximate energy relationships for molecules, Politzer Peter, J. Chem. Phys., 1976, 64, 4239-4240 4) Approximate relation between orbital SCF energies and total SCF energy in molecules, Boyd D.B., J. Chem. Phys., 1977, 67,1787-1788 5) Relation between the total energy and eigenvalue sum for neutral atoms and molecules, March N.H., J. Chem. Phys., 1977, 67, 4618-4619 6) An approximate relation between orbital SCF energies and total SCF energy in molecules, Ruedeberger Klaus, J. Chem. Phys., 1977, 66, 375-376 7) The relation between orbital SCF energies and total SCF energy in molecules, Schaad L.J., Robinson B.H., Hess B.A. Jr., J. Chem. Phys., 1977, 67, 4616-4617 8) Individual orbital contributions to SCF virial in homonuclear diatomic molecules, Pettifor D.G., J. Chem. Phys., 1978, 69, 2930-2931 9) On the relation between orbital SCF energies and total SCF energy in molecules, Sannigrahi A.B., De B.R., Guha Niyogi B., J. Chem. Phys., 1978, 68,784-785 10) Energy-eigenvalue sum relationship in molecules, Sen K.D., Int. J. Quant. Chem., 1980, 18, 907-909 11) Calculation of total molecular energies from an approximate relation between SCF orbital, atomic electronic repulsion, and total SCF energies, Donati E., Castro E.A., Fernandez F.M., Int. J. Quant. Chem., 1982, 22,429-431 FRAGMENT MOLECULAR ORBITAL ANALYSIS 1) General perturbation theory for the extended Hueckel method, Imamura Akira, Mol. Phys., 1968, 15, 225-238. 2) Molecular Orbitals from Group Orbitals. I. A perturbational molecular orbital treatment of the electronic structures, shapes and conforma- tions of AHmBHn systems, Whangbo M-H., Wolfe S., Can. J. Chem., 1979, 57, 729-732 3) Molecular Orbitals from Group Orbitals. II. Conformational Analysis of systems with three heavy atoms. The XCH2CH2 system and the anomeric effect, Whangbo M-H., Wolfe S., Can. J. Chem., 1979, 57, 729-732 4) Molecular Orbitals from Group Orbitals. 3. Quantitative Perturbational Molecular Orbital Analysis of ab Initio SCF-MO Wave Functions, Whangbo Myung-Hwan, Schlegel Bernhard H., Wolfe S., J. Am.Chem. Soc., 1977, 99, 1296-1304 5) Molecular Orbitals from Group Orbitals. IX. The problem of hybrid lone pairs, Kost Daniel, Schlegel Bernhard H., Mitchell David John, Wolfe Saul, Can. J. Chem., 1979, 57, 729-732 6) Interaction of Orbitals Through Space and Through Bonds, R. Hoffmann , Accts. Chem. Res., 1971, 4, 1. 7) The Chemical Consequences of Orbital Interaction Through Space and Through Bonds, R. Hoffmann and W.-D. Stohrer, Special Lectures at XXXIIIrd International Congress of Pure and Applied Chemistry, Vol. 1, p. 157, Butterworths,London, 1971. 8) Theoretical Aspects of the Bonding in Some Three-Membered Rings Containing Sulfur, R. Hoffmann, H. Fujimoto, J.R. Swenson and C.-C. Wan, J. Am. Chem. Soc., 1973, 95, 7644 9) Towards a Detailed Orbital Theory of Substituent Effects: Charge Transfer, Polarization and the Methyl Group L. Libit and R. Hoffmann, J. Am. Chem. Soc., 1974, 96, 1370. 10) The Perturbation of Molecules by Static Fields, Orbital overlap and Charge Transfer, H. Fujimoto and R. Hoffmann,, J. Phys Chem. , 1974, 78, 1874 11) A Critique of Frontier Orbital Theory, Dewar Michael J.S., J. Mol. Struc. (Theochem), 1989, 200, 301-323 WALSH DIAGRAMS 1) The Electronic Orbitals, Shapes, and Spectra of Polyatomic Molecules. Part I. AH2 Molecules, J. Chem. Soc., 1953, 2260-2265. 2) The Electronic Orbitals, Shapes, and Spectra of Polyatomic Molecules. Part II. Non-Hydride AB2 and BAC Molecules, J. Chem. Soc., 1953, 2266- 2289. 3) Extended Hueckel theory and the shape of molecules, Allen L.C., Russel J.D., J. Chem. Phys., 1967, 46, 1029-1037 4) Molecular Geometry and the Mulliken-Walsh Molecular Orbital Model. An Ab Initio Study, Buenker R.L. and Peyerimhoff, Chem. Rev. 1974, 74, 124-185. 5) Structure and electronic properties of copper clusters and bulk; comment on Mulliken-Walsh diagrams and on criticism of the extended Hueckel procedure, Anderson Alfred B., J. Chem. Phys., 1978, 68, 1744- 1751 6) Tempered Orbital Energies in SCF MO Calculations and Their Relation to the Ordinate in Mulliken-Walsh Correlation Diagrams and Extended Hueckel Orbital Energies, Mehrotra Prem K. and Hoffmann R., Theoret. Chim. Acta (Berl.), 1978, 48,301-321 7) Molecular Orbital Analysis of the Orientation-Dependent Barrier to Direct Exchange Reactions, D. M.Proserpio, R. Hoffmann and R.D. Levine, J. Am. Chem. Soc. 1991, 113, 3217-3225. 8) The Xe-Cl2 Conundrum: van der Waals Complex or Linear Molecule? D. M. Proserpio, R. Hoffmann and K. C. Janda, J. Am. Chem. Soc. 1991, 113, 7184-7189. APPLICATIONS TO ORGANIC CHEMISTRY: WOODWARD-HOFFMANN RULES 1) Stereochemistry of Electrocyclic Reactions, R. B. Woodward and R. Hoffmann, J. Am. Chem. Soc., 1965, 87 , 395 2) Selection Rules for Concerted Cycloaddition Reactions, R. Hoffmann and R. B. Woodward, J. Am. Chem. Soc., 1965, 87, 2046 3) Selection Rules for Sigmatropic Reactions, R. B. Woodward and R. Hoffmann, J. Am. Chem. Soc., 1965, 87 , 2511 4) Orbital Symmetries and Endo/Exo Relationships in Concerted Cycloaddition Reactions, R. Hoffmann and R. B. Woodward, ;J. Am. Chem. Soc., 1965, 87 , 4388 5) Orbital Symmetries and Orientational Effects in a Sigmatropic Reaction, R. Hoffmann and R. B. Woodward, J. Am. Chem. Soc., 1965, 87 , 4389 6) The Conservation of Orbital Symmetry, R. Hoffmann and R. B. Woodward, Accounts of Chemical Research, 1968, 1, 17 7) The Conservation of Orbital Symmetry, R. B. Woodward and R. Hoffmann, Angew . Chem., Int. Ed. Eng. 1969, 81, 781 Reprinted in book form by Verlag Chemie and Academic Press and CEA (Milano) 8) Orbital Symmetry Control of Chemical Reactions, R. Hoffmann and R. B. Woodward, Science,1970, 167, 825 APPLICATIONS TO ORGANOMETALLIC CHEMISTRY: ISOLOBAL ANALOGY 1) Transition Metal Pentacoordination, A. R. Rossi and R. Hoffmann, Inorg. Chem., 1975, 14, 365 2) The Bonding Capabilities of Transition Metal Carbonyl Fragments, M Elian and R.Hoffmann, Inorg. Chem., 1975, 14, 1058. 3) A Comparative Bonding Study of Conical Fragments, M. Elian. M. M.-L. Chen, D. M. P. Mingos and R. Hoffmann, Inorg. Chem., 1976, 15, 1148 4) Seven Coordination. A Molecular Orbital Exploration of Structure, Stereochemistry, and Reaction Dynamics, R. Hoffmann, B. F. Beier, E. L. Muetterties and A. R. Rossi, Inorg. Chem., 1977, 16, 511. 5) Theoretical Aspects of the Coordination of Molecules to Transition Metal Centers, R. Hoffmann T. A. Albright and D. L. Thorn, Pure Appl. Chem., 1978, 50, 1. 6) Eight Coordination, J. K. Burdett, R. Hoffmann and R. C. Fay, Inorg. Chem., 1978, 17, 2553. 7) Theoretical Organometallic Chemistry, R. Hoffmann, Science, 1981, 211, 995-1002 8) Building Bridges Between Inorganic and Organic Chemistry, R. Hoffmann, Angew . Chem. Int. Ed. Engl., 1982, 21, 711-724 (Nobel Lecture) 9) Structure and Reactivity in Organometallic Chemistry. An Applied Molecular Orbital Approach, Albright Thomas A., Tetrahedron, 1982, 38, 1339-1388 10) Molecular Orbital Calculations for an Octahedral Cobalt Carbonyl Cluster Complex, Mingos D.M.P., J. Chem. Soc. Dalton Trans., 1974, 133-138 11) The Bonding Capabilities of Transition Metal Cluster, Lauher Joseph W., J. Am. Chem. Soc., 1978, 100, 5305-5315 12) The Bonding Capabilities of Transition Metal Cluster. 2. Relationship to Bulk Metals, Lauher Joseph W., J. Am. Chem. Soc., 1979, 101, 2604-2607 13) Metal-Metal Bonding in Transition-Metal Compounds, Woolley R.G., Inorg. Chem. , 1979, 18, 2945-2946 14) Electronic Structure and Structural Systematics in Transition Metal Cluster Carbonyls, Woolley R.G., Nouv. J. Chim., 1981, 5, 441-446 15) Extended Hueckel Calculations and the Role of d Orbitals in Transition- Metal Cluster Bonding, Evans D.G., Inorg. Chem. , 1986, 25, 4602-4604 16) Reply to "Extended Hueckel Calculations and the Role of d Orbitals in Transition-Metal Cluster Bonding", Woolley R.G., Inorg. Chem. , 1988, 27, 430-432 17) The isolobal theory and organotransition metal chemistry - Some recent advances, Hor A.T.S., Tan A.L.C., J. Coord. Chem., 1989, 20, 311-330 APPLICATIONS TO EXTENDED STRUCTURES : SOLIDS, SURFACES AND POLYMERS 1) The Close Ties Between Organometallic Chemistry, Surface Science and The Solid State, R. Hoffmann, Pure Appl. Chem., 1986, 58, 481-494 2) A Theoretical and Chemical View of Surface Chemistry: Chemisorption and Reactions of Acetylene, J. Silvestre and R. Hoffmann, J. Vac. Sci. Technol. A., 1986, 4(3), 1336-1342 3) Moving from Discrete Molecules to Extended Structures: A Chemical and Theoretical Approach to the Solid State, R. Hoffmann and C. Zheng, in "Quantum Chemistry: The Challenge of Transition Metals and Coordination Chemistry", ed. A. Veillard, D. Reidel Publishing Co ., 1986, 425-443 4) How Chemistry and Physics Meet in the Solid State, R. Hoffmann, Angew. Chem. Int. Ed. Engl., 1987, 26, 846-878 5) A chemical and theoretical way to look at bonding on surfaces, Hoffmann Roald, Rev. Mod. Physics, 1988, 60, 601-628 6) Solids and Surfaces: A Chemist's View of Bonding in Extended Structures, R. Hoffmann, VCH, New York, 1988. 7) A Simple Way to Understand the Electronic Structures of the Tl-Ba-Ca- Cu-O High Tc Superconductors, Y.-T. Wong A.-W.E. Chan and R. Hoffmann, Int. J. Mod. Phys. B, 1990, Vol. 4, No. 4, 677-699 8) A Chemical Approach to the Orbitals of Organic Polymers, R.Hoffmann, C. Janiak and C. Kollmar, Macromolecules, 1991, 24, 3725-3746 METHODS DERIVED FROM THE ORIGINAL EHMO 1) Description of diatomic molecules using one electron configuration energies with two-body interactions, Anderson Alfred B. and Hoffmann Roald, J. Chem. Phys., 1974, 60, 4271-4273 2) Derivation of the extended Hueckel method with correlations: One electron molecular orbital theory for energy level and structure determinations., Anderson Alfred B., J. Chem. Phys., 1975, 62, 1187-1188 3) Electrostatic Corrections to Extended Hueckel Theory, Carbo R., Fornos J.M., Hernandez J.A., Sanz F., Int. J. Quant. Chem., 1977, 11, 271-276 4) Self-consistent extended Hueckel theory. I, Kalman B.L., J. Chem. Phys., 1973, 59, 5184 5) Self-consistent extended Hueckel theory. II, Kalman B.L., J. Chem. Phys., 1974, 60, 974 6) Self-consistent methods in Hueckel and extended Hueckel theories, Mukhopadhyay A.K., Mukherjee N.G., Int. J. Quant. Chem., 1981, 19, 515-519 7) Self-consistent methods in Hueckel and extended Hueckel theories. Part V., Mukherjee N.G., Baral A.K., Z. Phys. Chemie, Leipzig, 1987, 6, 1251- 1253 8) Relativistically parametrized extended huckel calculations. IX. An iterative version with applications to some xenon, thorium and uranium compounds, Larsson Sven, Pyykko Pekka, Chemical Physics, 1986, 101, 355- 369 9) Paired Interacting orbitals: A Way of Looking at Chemical Interactions, Fujimoto Hiroshi, Acc. Chem. Res., 1987, 20, 448-453. 10) Theoretical study on the structure of methyltitanim complexes: analysis by Paired Interacting Orbitals (PIO), Shiga Akinobu, Kojima Junpei, Sasaki Toshio, Kikuzono Yasuo, J. Organomet. Chem., 1988, 345, 275-285 11) A theoretical study of the insertion of olefins into Ti-methyl bonds by Paired Interacting Orbitals, Shiga Akinobu, Kawamura Hiroshi, Ebara Takeshi, Sasaki Toshio, Kikuzono Yasuo, J. Organomet. Chem., 1989, 366, 95-104 12) Molecular Geometries by the Extended Hueckel Molecular Orbital Method, Calzaferri Gion, Forss L., Kamber I., J. Phys. Chem., 1989, 93, 5366-5371 13) Geometry optimization within a modified extended Hueckel formalism: modification to the ASED program, Kupper K.J., Counts R.W. and Gajewski J.J., Computers Chem., 1991, 15, 157-160 14) Calculation and visualization of a reactivity index for organometallics based on the exended Hueckel model. Weber J., Fluekinger P., Stussi D. and Morgantini P.-Y. J. Mol. Struc. (Theochem), 1991, 227, 175-185 SOFTWARE ICON, Howell J., Rossi A., Wallace, D., Haraki K. and Hoffmann R., QCPE, 1977, 5, No. 344 CACAO, in MO Theory Made Visible, Mealli C. and Proserpio D.M., J. Chem. Ed., 1990, 67, 399 ... NOT ONLY THEORY Under the Surface of the Chemical Article, R. Hoffmann Angew. Chem. Int. Ed., 1988, 27, 1593 Representation in Chemistry R. Hoffmann and P. Laszlo Angew. Chem. Int. Ed., 1991, 30, 1-16 ------------------------------------------------------------------------------- I just read your posting to the CCL. I worked with Dr. Anderson using ASED studying reactions over Pt, Mo, Cr, and other metals. As far as I know there are no review articles about using ASED or Extended Huckle on transition metals. Dr. Hoffmann does not seem to be doing a great deal of work using Extended Huckel on transition metals. Dr. Anderson's work is primarily with transition metals. If you need more information you can contact Dr. Anderson at Case Western Reserve University 202 Morely Building 10900 Euclid Avenue Cleveland, Ohio 44106 USA He does not use EMail; but, if you like, I can relay any EMail messages to him. If you send me some more detailed information perhaps I can lead you to some useful journal articles. Paul Shiller DELPHI Packard Electric Systems MS 93G PO Box 431 Warren, Ohio 44486 USA Phone: 216-373-3827 EMail: xzvffz@ped.gmeds.com ------------------------------------------------------------------------------- that's it