Category:Quantum chemistry

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Quantum chemistry, a branch of theoretical chemistry, deals with the application of quantum mechanics to questions in chemistry. For more information, see the article on quantum chemistry.

Subcategories

This category has the following 2 subcategories, out of 2 total.

D

• Density functional theory

S

• Semiempirical quantum chemistry methods

Pages in category "Quantum chemistry"

The following 106 pages are in this category, out of 106 total. Updates to this list can occasionally be delayed for a few days.

Quantum chemistry A Ab initio multiple spawning Antisymmetrizer Atoms in molecules Autoionization Avoided crossing B Basis set (chemistry) Basis set superposition error Bent's rule Born-Huang approximation Born-Oppenheimer approximation C Car-Parrinello method Chemical bond Complete active space Configuration interaction Configuration state function Conical intersection Core charge Core electron Coulomb operator Coupled cluster D DIIS Degenerate orbitals Density functional theory Diabatic Diffusion Monte Carlo Direct quantum chemistry Dyall Hamiltonian E Eckart conditions Quantum electrochemistry Electron cloud Electron configuration Electron density Electron hole Electronic correlation

E cont. Electronic density Energy level Exchange operator F Fock matrix Forbidden mechanism Franck-Condon principle Full configuration interaction G GF method Gaussian orbital Gaussian quantum Monte Carlo Green's function Grimm-Sommerfeld rule H HOMO/LUMO Hartree-Fock Trygve Helgaker Hubbard model Hund's rule of maximum multiplicity I Inert pair effect International Academy of Quantum Molecular Science Intersystem crossing Ionization Ionization potential K K-alpha Kasha's rule Koopmans' theorem L LCP theory Linear combination of atomic orbitals molecular orbital method List of Hund's rules M Molecular Hamiltonian Molecular orbital Molecular orbital theory Molecular term symbol Morse potential Mulliken population analysis Multi-configuration time-dependent Hartree Multi-configurational self-consistent field

M cont. Multiplicity (chemistry) Multireference configuration interaction Møller-Plesset perturbation theory N N-Electron Valence state Perturbation Theory O Open shell OpenAtom Orbital hybridisation Overlap matrix P Path integral Monte Carlo Post-Hartree-Fock Potential energy surface Principal quantum number Q QMC@Home Quantum Monte Carlo Quantum chemistry composite methods Quantum mineralogy R RRKM theory Reaction coordinate Relativistic quantum chemistry Reptation Monte Carlo Ritz method Roothaan equations S STO-nG basis sets Secondary ionization Shielding effect Siegbahn notation Size consistency Slater-type orbital Sonochemistry State-universal coupled cluster T Tight binding V VSEPR theory Variational Monte Carlo Vibronic coupling Vibronic transition

Categories: Quantum mechanics | Atomic, molecular, and optical physics | Theoretical chemistry | Physical chemistry

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