3. Quantum Mechanics

  1. Robert M. Metzger

Published Online: 19 MAR 2012

DOI: 10.1002/9781118195598.ch3

The Physical Chemist's Toolbox

The Physical Chemist's Toolbox

How to Cite

Metzger, R. M. (2012) Quantum Mechanics, in The Physical Chemist's Toolbox, John Wiley & Sons, Inc., Hoboken, NJ, USA. doi: 10.1002/9781118195598.ch3

Publication History

  1. Published Online: 19 MAR 2012
  2. Published Print: 30 MAR 2012

ISBN Information

Print ISBN: 9780470889251

Online ISBN: 9781118195598



  • quantum mechanics, wave matrix fusion;
  • atomic, subatomic, infinitesimal calculus continuum modified;
  • QED at a distance, “virtual photon” interchange


This chapter contains sections titled:

  • Quantum Postulates

  • Quantum Mechanics of the Free Electron

  • The Particle in a Box

  • The Harmonic Oscillator

  • The Hamiltonian for the One-Electron Atom in a Central Field

  • The Dirac Equation

  • The Hamiltonian and Eigenfunctions for the N-Electron Atom or Molecule

  • The Hartree-Fock Method

  • The Roothaan-Hall Matrix Formulation of the Hartree-Fock Problem

  • Practical Implementations of the Hartree-Fock Method

  • Molecular Mechanics

  • Configuration Interaction [18]

  • Møller–Plesset (MP) Time-Independent Perturbation Theory

  • The Coupled Cluster Method

  • The Hückel Problem, or Simple Hückel Molecular Orbital Theory (SHMO)

  • Extended Hückel Theory

  • Pariser–Parr–Pople Theory

  • Neglect of Differential Overlap (NDO) Methods

  • Density Functional Theory (DFT)

  • Energies in Magnetic Fields, and Spin-Orbit Coupling

  • Terms of the Hamiltonian Operator for a Many-Electron Atom or Molecule [14]

  • “Van Der Waals” Interactions

  • Many-Electron Atoms

  • Absorption and Emission of Light

  • Thomson Scattering (Elastic)

  • Compton Scattering (Inelastic)

  • Rayleigh and Mie Scattering (Elastic)

  • Raman Scattering (Inelastic)

  • Brillouin Scattering (Inelastic)

  • X-Ray Scattering (Elastic and Inelastic)

  • Beer–Bouguer–Lambert Law, or Beer's Law

  • Absorption of Light by a Molecule: Jablonski Diagram

  • Einstein A and B Coefficients [32]

  • Time-Dependent Perturbation Theory: The Rabi Formula

  • Fermi's (Second) Golden Rule

  • Light Wave-Molecule Interaction—The Hamiltonian

  • Transition Moment and Einstein Coefficients

  • Quantum Electrodynamics [14]

  • Normal Modes of a Continuous Elastic System [14]

  • Quantization of the Electromagnetic Field [14]

  • Transitions in the Radiation Field

  • General Radiative Transitions

  • Static Versus Resonant Detection [36]

  • Static Electric-Dipole Selection Rules for the One-Electron Atom

  • Static Electric-Dipole Selection Rules for the Harmonic Oscillator

  • Lifetimes From Resonance Lineshapes [30]

  • References