LEADER 05353nam 2200625 a 450 001 9910144262203321 005 20230721030241.0 010 $a1-281-13485-6 010 $a9786611134853 010 $a0-470-19259-3 010 $a0-470-19258-5 035 $a(CKB)1000000000376819 035 $a(EBL)331393 035 $a(OCoLC)437198662 035 $a(SSID)ssj0000120618 035 $a(PQKBManifestationID)11145578 035 $a(PQKBTitleCode)TC0000120618 035 $a(PQKBWorkID)10091787 035 $a(PQKB)10544263 035 $a(MiAaPQ)EBC331393 035 $a(Au-PeEL)EBL331393 035 $a(CaPaEBR)ebr10278369 035 $a(CaONFJC)MIL113485 035 $a(EXLCZ)991000000000376819 100 $a20070927d2008 uy 0 101 0 $aeng 135 $aur|n|---||||| 181 $ctxt 182 $cc 183 $acr 200 12$aA chemist's guide to valence bond theory$b[electronic resource] /$fSason Shaik, Philippe C. Hiberty 210 $aHoboken, N.J. $cWiley-Interscience$dc2008 215 $a1 online resource (332 p.) 300 $aDescription based upon print version of record. 311 $a0-470-03735-0 320 $aIncludes bibliographical references and index. 327 $aA CHEMIST'S GUIDE TO VALENCE BOND THEORY; CONTENTS; PREFACE; 1 A Brief Story of Valence Bond Theory, Its Rivalry with Molecular Orbital Theory, Its Demise, and Resurgence; 1.1 Roots of VB Theory; 1.2 Origins of MO Theory and the Roots of VB-MO Rivalry; 1.3 One Theory is Up the Other is Down; 1.4 Mythical Failures of VB Theory: More Ground is Gained by MO Theory; 1.5 Are the Failures of VB Theory Real?; 1.5.1 The O(2) Failure; 1.5.2 The C(4)H(4) Failure; 1.5.3 The C(5)H(5)(+) Failure; 1.5.4 The Failure Associated with the Photoelectron Spectroscopy of CH(4) 327 $a1.6 Valence Bond is a Legitimate Theory Alongside Molecular Orbital Theory1.7 Modern VB Theory: Valence Bond Theory is Coming of Age; 2 A Brief Tour Through Some Valence Bond Outputs and Terminology; 2.1 Valence Bond Output for the H(2) Molecule; 2.2 Valence Bond Mixing Diagrams; 2.3 Valence Bond Output for the HF Molecule; 3 Basic Valence Bond Theory; 3.1 Writing and Representing Valence Bond Wave Functions; 3.1.1 VB Wave Functions with Localized Atomic Orbitals; 3.1.2 Valence Bond Wave Functions with Semilocalized AOs; 3.1.3 Valence Bond Wave Functions with Fragment Orbitals 327 $a3.1.4 Writing Valence Bond Wave Functions Beyond the 2e/2c Case3.1.5 Pictorial Representation of Valence Bond Wave Functions by Bond Diagrams; 3.2 Overlaps between Determinants; 3.3 Valence Bond Formalism Using the Exact Hamiltonian; 3.3.1 Purely Covalent Singlet and Triplet Repulsive States; 3.3.2 Configuration Interaction Involving Ionic Terms; 3.4 Valence Bond Formalism Using an Effective Hamiltonian; 3.5 Some Simple Formulas for Elementary Interactions; 3.5.1 The Two-Electron Bond; 3.5.2 Repulsive Interactions in Valence Bond Theory; 3.5.3 Mixing of Degenerate Valence Bond Structures 327 $a3.5.4 Nonbonding Interactions in Valence Bond Theory3.6 Structural Coefficients and Weights of Valence Bond Wave Functions; 3.7 Bridges between Molecular Orbital and Valence Bond Theories; 3.7.1 Comparison of Qualitative Valence Bond and Molecular Orbital Theories; 3.7.2 The Relationship between Molecular Orbital and Valence Bond Wave Functions; 3.7.3 Localized Bond Orbitals: A Pictorial Bridge between Molecular Orbital and Valence Bond Wave Functions; Appendix; 3.A.1 Normalization Constants, Energies, Overlaps, and Matrix Elements of Valence Bond Wave Functions 327 $a3.A.1.1 Energy and Self-Overlap of an Atomic Orbital-Based Determinant3.A.1.2 Hamiltonian Matrix Elements and Overlaps between Atomic Orbital-Based Determinants; 3.A.2 Simple Guidelines for Valence Bond Mixing; Exercises; Answers; 4 Mapping Molecular Orbital-Configuration Interaction to Valence Bond Wave Functions; 4.1 Generating a Set of Valence Bond Structures; 4.2 Mapping a Molecular Orbital-Configuration Interaction Wave Function into a Valence Bond Wave Function; 4.2.1 Expansion of Molecular Orbital Determinants in Terms of Atomic Orbital Determinants 327 $a4.2.2 Projecting the Molecular Orbital-Configuration Interaction Wave Function Onto the Rumer Basis of Valence Bond Structures 330 $aThis reference on current VB theory and applications presents a practical system that can be applied to a variety of chemical problems in a uniform manner. After explaining basic VB theory, it discusses VB applications to bonding problems, aromaticity and antiaromaticity, the dioxygen molecule, polyradicals, excited states, organic reactions, inorganic/organometallic reactions, photochemical reactions, and catalytic reactions. With a guide for performing VB calculations, exercises and answers, and numerous solved problems, this is the premier reference for practitioners and upper-level student 606 $aValence (Theoretical chemistry) 615 0$aValence (Theoretical chemistry) 676 $a541/.224 700 $aShaik$b Sason S.$f1943-$0918409 701 $aHiberty$b Philippe C$0918410 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910144262203321 996 $aA chemist's guide to valence bond theory$92059310 997 $aUNINA