LEADER 05906nam 2200649Ia 450 001 9910139959503321 005 20200520144314.0 010 $a0-470-68455-0 010 $a1-282-38499-6 010 $a9786612384998 010 $a0-470-68454-2 035 $a(CKB)1000000000822278 035 $a(StDuBDS)AH13350806 035 $a(SSID)ssj0000340363 035 $a(PQKBManifestationID)11256722 035 $a(PQKBTitleCode)TC0000340363 035 $a(PQKBWorkID)10388282 035 $a(PQKB)10070401 035 $a(MiAaPQ)EBC470630 035 $a(Au-PeEL)EBL470630 035 $a(CaPaEBR)ebr10351175 035 $a(CaONFJC)MIL238499 035 $a(OCoLC)501193479 035 $a(PPN)143139290 035 $a(EXLCZ)991000000000822278 100 $a20090814d2009 uy 0 101 0 $aeng 135 $aur||||||||||| 181 $ctxt 182 $cc 183 $acr 200 10$aMethods of molecular quantum mechanics $ean introduction to electronic molecular structure /$fValerio Magnasco 205 $a1st ed. 210 $aHoboken, N.J. $cWiley$d2009 215 $a1 online resource (312 p.) 300 $aBibliographic Level Mode of Issuance: Monograph 311 $a0-470-68441-0 311 $a0-470-68442-9 320 $aIncludes bibliographical references and index. 327 $aPreface. 1. Principles. 1.1 The Orbital Model. 1.2 Mathematical Methods. 1.3 Basic Postulates. 1.4 Physical Interpretation of the Basic Principles. 2. Matrices. 2.1 Definitions and Elementary Properties. 2.2 Properties of Determinants. 2.3 Special Matrices. 2.4 The Matrix Eigenvalue Problem. 3. Atomic Orbitals. 3.1 Atomic Orbitals as a Basis for Molecular Calculations. 3.2 Hydrogen-like Atomic Orbitals. 3.3 Slater-type Orbitals. 3.4 Gaussian-type Orbitals. 4. The Variation Method. 4.1 Variation Principles. 4.2 Nonlinear Parameters. 4.3 Linear Parameters and the Ritz Method. 4.4 Applications of the Ritz Method. 5. Spin. 5.1 The Zeeman Effect. 5.2 The Pauli Equations for One-electron Spin. 5.3 The Dirac Formula for N-electron Spin. 6. Antisymmetry of Many-electron Wavefunctions. 6.1 Antisymmetry Requirement and the Pauli Principle. 6.2 Slater Determinants. 6.3 Distributions Functions. 6.4 Average Values of Operators. 7. Self-consistent-field Calculations and Model Hamiltonians. 7.1 Elements of Hartree-Fock Theory for Closed Shells. 7.2 Roothaan Formulation of the LCAO-MO-SCF Equations. 7.3 Molecular Self-consistent-field Calculations. 7.4 Hückel Theory. 7.5 A Model for the One-dimensional Crystal. 8. Post-Hartree-Fock Methods. 8.1 Configuration Interaction. 8.2 Multiconfiguration Self-consistent-field. 8.3 Møller-Plesset Theory. 8.4 The MP2-R12 Method. 8.5 The CC-R12 Method. 8.6 Density Functional Theory. 9. Valence Bond Theory and the Chemical Bond. 9.1 The Born-Oppenheimer Approximation. 9.2 The Hydrogen Molecule H 2 . 9.3 The Origin of the Chemical Bond. 9.4 Valence Bond Theory and the Chemical Bond. 9.5 Hybridization and Molecular Structure. 9.6 Pauling's Formula for Conjugated and Aromatic Hydrocarbons. 10. Elements of Rayleigh-Schroedinger Perturbation Theory. 10.1 Rayleigh-Schroedinger Perturbation Equations. 10.2 First-order Theory. 10.3 Second-order Theory. 10.4 Approximate E 2 Calculations: The Hylleraas Functional. 10.5 Linear Pseudostates and Molecular Properties. 10.6 Quantum Theory of Magnetic Susceptibilities. 11. Atomic and Molecular Interactions. 11.1 The H-H Nonexpanded Interactions up to Second Order. 11.2 The H-H Expanded Interactions up to Second Order. 11.3 Molecular Interactions. 11.4 Van der Waals and Hydrogen Bonds. 11.5 The Keesom Interaction. 12. Symmetry. 12.1 Molecular Symmetry. 12.2 Group Theoretical Methods. 12.3 Illustrative Examples. References. Author Index. Subject Index . 330 $aThis provides an advanced text introducing graduate students to the mathematical foundations of methods needed to do working applications in molecular quantum mechanics. 330 $bThis provides an advanced text introducing graduate students to the mathematical foundations of methods needed to do working applications in molecular quantum mechanics. It contains a consistent use of atomic units from the very beginning for simplifying mathematical formulae, and presents a unified presentation of basic elements of atomic and molecular interactions, with particular emphasis on practical use of second-order calculation techniques. This advanced text introduces to the advanced undergraduate and graduate student the mathematical foundations of the methods needed to carry out practical applications in electronic molecular quantum mechanics, a necessary preliminary step before using commercial programmes to carry out quantum chemistry calculations. Major features of the book include: Consistent use of the system of atomic units, essential for simplifying all mathematical formulae Introductory use of density matrix techniques for interpreting properties of many-body systems An introduction to valence bond methods with an explanation of the origin of the chemical bond A unified presentation of basic elements of atomic and molecular interactions The book is intended for advanced undergraduate and first-year graduate students in chemical physics, theoretical and quantum chemistry. In addition, it is relevant to students from physics and from engineering sub-disciplines such as chemical engineering and materials sciences. 606 $aQuantum chemistry 606 $aMolecular structure 606 $aElectrons 615 0$aQuantum chemistry. 615 0$aMolecular structure. 615 0$aElectrons. 676 $a541/.28 700 $aMagnasco$b Valerio$0446165 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910139959503321 996 $aMethods of molecular quantum mechanics$92034422 997 $aUNINA