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Elements of Quantum Chemistry

The post-war generation of chemists learned to handle a blow pipe at the university as thoroughly as modern chemistry students learn to write computer programmes. Even after World War II the rule of three was considered to be sufficient mathematical knowledge for chemists and the short course of &qu...

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Bibliographic Details
Main Authors: Zahradník, Rudolf, Polák, Rudolf (Author)
Format: eBook
Language:English
Published: New York, NY Springer US 1980, 1980
Edition:1st ed. 1980
Subjects:
Physical Chemistry
Online Access:
Collection: Springer Book Archives -2004 - Collection details see MPG.ReNa
Table of Contents:
  • 13.2 Excitation within a single electronic level
  • 13.3 Excitation within the framework of several electronic levels
  • References
  • 14. Magnetic properties of molecules
  • References
  • 15. Thermochemical properties and molecular stability
  • 15.1 Heats of formation and atomization
  • 15.2 Delocalization energies of conjugated compounds
  • 15.3 Stabilization of coordination compounds
  • Reference
  • 16. Chemical reactivity
  • 16.1 Introductory comments
  • 16.2 Empirical approach
  • 16.3 Theoretical approach
  • 16.4 Calculations of relative equilibrium and rate constants
  • 16.5 Compromise approach: the quantum chemical treatment
  • References
  • 17. Weak interactions
  • 17.1 Introduction
  • 17.2 van der Waals interactionbetween a pair of linear oscillators
  • 17.3 Various means of calculating intermolecular interaction energies
  • 17.4 Application of weak interactions from the point of view of physical chemistry
  • References
  • 9.2 The H2 molecule
  • 9.3 Calculation of the molecular integrals
  • 9.4 General diatomic molecules and correlation diagrams
  • References
  • 10. Calculation methods in the theory of the chemical bond
  • 10.1 Introductory remarks
  • 10.2 All-valence electron MO-LCAO methods
  • 10.3 ?-Electron theory
  • 10.4 The FE-MO method
  • 10.5 Valence bond theory (VB method)
  • 10.6 The crystal field and ligand field theories
  • References
  • 11. Use of the solution to the Schrödinger equation
  • 11.1 Quantities related to the molecular energy (the total electron energy, ionization potential, electron affinity, excitation energy)
  • 11.2 Quantities derived from the wave function
  • References
  • 12. Examples of the study of polyatomic molecules
  • 12.1 Introductory comments
  • 12.2 Inorganic compounds
  • 12.3 Organic compounds
  • 12.4 Examples of systems studied in biochemistry
  • References
  • 13. Molecular spectroscopy
  • 13.1 Phenomenological description
  • 1. Introduction
  • 2. A brief comment on the development of the theory of the chemical bond
  • 3. The time-independent Schrödinger equation
  • 3.1 Introduction of the equation
  • 3.2 Formulation of the Schrödinger equation for simple systems
  • 3.3 Examples of the solution of the Schrödinger equation
  • References
  • 4. Mathematics and logic of quantum mechanics
  • 4.1 Linear operators and their properties
  • 4.2 Axiomatic foundation of quantum mechanics
  • 4.3 Consequences of the axiomatic system
  • 4.4 Constants of motion. The Pauli principle
  • 4.5 Matrix representation of operators and operations with matrices
  • 4.6 Approximate solution of the Schrödinger equation: variation and perturbation methods
  • References
  • 5. Basic approximations in the theory of the chemical bond
  • 5.1 Introductory comments
  • 5.2 Neglecting of non-electrostatic interactions
  • 5.3 The Born-Oppenheimer and adiabatic approximations
  • 5.4 The method of configuration interaction
  • 5.5 The independent electron model (one-electron approximation)
  • 5.6 The method of molecular orbitals as linear combinations of atomic orbitals
  • References
  • 6. Symmetry in quantum chemistry
  • 6.1 Introduction
  • 6.2 Symmetry transformations of the Hamiltonian
  • 6.3 The principal symmetry groups and their notation
  • 6.4 Matrix representation of symmetry groups
  • 6.5 Selection rules for matrix elements
  • 6.6 Symmetry and hybrid orbitals
  • 6.7 Spin and spatial symmetry of many-electron systems
  • 6.8 Perturbation treatment for symmetrical systems
  • References
  • 7. Atomic orbitals (AO) and molecular orbitals (MO)
  • 7.1 The significance of hydrogen type orbitals; atomic orbitals
  • 7.2 Hybridization
  • 7.3 Molecular orbitals
  • References
  • 8. Many-electron atoms
  • 8.1 The one-electron approximation and the periodic system of theelements
  • 8.2 The total angular momentum
  • References
  • 9. Diatomic molecules
  • 9.1 Introductory comments; the hydrogen molecular ion, H2+

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