User:Benjah-bmm27/degree/3/JNH2

Molecular electronic structure, JNH

• Electron configuration
• Theoretical chemistry

Quantum chemistry

• Quantum chemistry
  • Schrödinger equation (recap quantum harmonic oscillator, Morse potential
  • Born–Oppenheimer approximation (neglect of vibronic coupling)
  • Canonical quantization#Quantum mechanics
  • Hamiltonian operator
    • Molecular Hamiltonian
  • Franck–Condon principle
    • Zero-phonon line and phonon sideband
  • The molecular orbital approximation and molecular orbital theory. See also:
    • Level 1 (AJOE) quantum mechanics
    • Level 2 (FRM) quantum mechanics
    • Level 2 (NLA) molecular orbital theory
    • Level 2 (AJM) Hückel theory
    • Level 3 (VKA) orbitals in organic chemistry
    • Level 3 (CMW) molecular spectroscopy and structure
  • Electron spin
    • The Pauli exclusion principle requires the use of Slater determinants
      • Spin and Hund's rule
      • Antisymmetrization

Computational chemistry

• Computational chemistry
  • Ab initio quantum chemistry methods
    • Basis set
    • Hartree–Fock method
    • Post-Hartree–Fock
    • Density functional theory
  • Semi-empirical quantum chemistry methods
    • Hückel method
    • AM1
    • PM3
  • Electron correlation
    • Dispersion (informally termed Van der Waals forces) is a correlation effect
    • Multi-configurational self-consistent field (MCSCF) can be used to model non-dynamic correlation
    • Configuration interaction (CI), or the related Møller–Plesset perturbation theory (MPn) and coupled cluster (CC) methods, can be used to model dynamic correlation
  • List of quantum chemistry and solid state physics software