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    Elementary Molecular Quantum Mechanics

    Elementary Molecular Quantum Mechanics

    - Mathematical Methods and Applications

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    Bog E-bog
    • Format
    • Bog, hardback
    • Engelsk

    Beskrivelse

    The second edition of Elementary Molecular Quantum Mechanics shows the methods of molecular quantum mechanics for graduate University students of Chemistry and Physics. This readable book teaches in detail the mathematical methods needed to do working applications in molecular quantum mechanics, as a preliminary step before using commercial programmes doing quantum chemistry calculations. This book aims to bridge the gap between the classic Coulson’s Valence, where application of wave mechanical principles to valence theory is presented in a fully non-mathematical way, and McWeeny’s Methods of Molecular Quantum Mechanics, where recent advances in the application of quantum mechanical methods to molecular problems are presented at a research level in a full mathematical way. Many examples and mathematical points are given as problems at the end of each chapter, with a hint for their solution. Solutions are then worked out in detail in the last section of each Chapter.

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    Detaljer
    • SprogEngelsk
    • Sidetal1012
    • Udgivelsesdato08-08-2013
    • ISBN139780444626479
    • Forlag Elsevier Science Ltd
    • FormatHardback
    Størrelse og vægt
  • Vægt1840 g
    • coffee cup img
    10 cm
    book img
    19,1 cm
    23,5 cm

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    Density matrices Hypergeometric functions Born-Oppenheimer approximation Separation of variables Compton effect Green's functions Bessel functions Cayley-Hamilton theorem Continuous groups Hermitian operators Partial differential equations Mathematical foundations Moment method Heisenberg microscope Special matrices Intermolecular interactions Correlation Energy Ritz Method Auxiliary functions Molecular symmetry Asymptotic Solutions Hartree-Fock method Analytic Continuation Isomorphism Postulates of Quantum Mechanics Complex Functions Similarity transformations Slater Determinants Harmonic Oscillator Second quantization Complex Numbers Conical Intersections Adiabatic and diabatic states Antisymmetry principle Atomicity of matter Axioms of group theory Atomic orbitals (AOs) Branching diagram Basis Functions Cauchy's integral representation Configurational interaction (CI) method Coupling of angular momenta Coupling rules Basic integrals Conjugation and classes Coupled-cluster many-body perturbation theory (CC-MBPT) Calculus of residues Cartesian coordinates Cauchy Theorem Energy bounds Dirac's δ function Coulson-Fischer AOs Electron configuration of polyatomic molecules Electric properties of molecules Functions defined by integrals Exchange perturbation theories (SAPTs) Electron spin according to Pauli Gaussian-type orbitals (GTOs) H-atom in an electric field Heisenberg principle Cusp-corrected CI Four-centre integrals Heitler-London (HL) theory of H2 Fundamental theorem of symmetry Generalized Coordinates Generalized multipole expansions Independent particle model (IPM) Direct-product groups Diagrammatic theory Hückel's method Integrals over GTOs Dirac's equation for a central field Dirac's relativistic equation for the electron Hybridization in polyatomic molecules Directed valency Integrals over STOs Jahn-Teller effect Hydrogen-like atomic orbitals (HAOs) Elementary valence bond (VB) methods Kotani' synthetic method London and Casimir-Polder formulae Matrix representatives Expansion theorem MO theory of H2 Matrix eigenvalue problem Matrix method Matrix representatives of spin operators Fourier transform (FT) First-order variational calculations Mųller-Plesset theory Non-crossing rule Functions of Hermitian matrices Löwdin' spin projection operators Molecular orbitals (MOs) Generalized valence bond (GVB) methods Many-electron wavefunctions Multiplet structure Many-electron relativistic atomic and molecular systems One-electron atomic system Molecular moments and polarizabilities molecular vibrations One-electron relativistic molecular systems Pauling's VB theory of hydrocarbons Pauli repulsions Gaunt coefficients Normal Coordinates Parabolic Coordinates Padé approximants Projection Operator Method One-centre integrals Perturbative Methods Projectors and symmetry-adapted functions Integral evaluation over real variable Regular functions Semiempirical methods Interatomic interactions Properties of determinants Spherical tensors Second-order variational calculations Solution by series expansion Solution near singular points Spheroidal coordinates Hermite functions Slater-type orbitals (STOs) Keesom interactions Klein-Gordon's relativistic equation KoÅ‚os-Wolniewicz wavefunctions Lagrange's interpolation formula Irreducible Representations Laplace transform (FT) Large and small components Laurent Expansion Legendre Functions Molecular point groups Laguerre Functions Measure of observables LCAO-MO-SCF equations Matrix pseudoeigenvalue problem Principle of maximum overlap in VB theory Orbital model Projectors and canonical forms spherical coordinates Partitioning techniques Schroedinger's relativistic equation Properties of matrices Pseudostates and pseudospectra Renner effect Representations and characters Selection rules

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