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- Atomic number : The number of protons in the nucleus of a single atom of a chemical element.
- Born-Oppenheimer approximation : A technique in quantum mechanics in which the kinetic energies of nuclei and electrons are calculated separately.
- Eckart conditions : Equations describing the conditions under which the vibrations of molecules can be separated from molecular rotations and translations
- GF method : Method to compute the normal coordinates of a vibrating molecule.
- Intermolecular forces : Non-covalent forces between atoms and molecules; often synonymous with Van der Waals forces.
- Molecular orbital theory : Deals with definition and computation of molecular orbitals.
- Quantum chemistry : A branch of theoretical chemistry, which applies quantum mechanics and quantum field theory to address issues and problems in chemistry.
- Schrödinger equation : A differential equation of quantum mechanics, describing the spatial and temporal behavior of wave functions.
- Self-adjoint operator : Linear operator which is identical with its adjoint operator.
- Wigner D-matrix : matrix in an irreducible representation of the groups SU(2) and SO(3); quantum mechanical symmetric top eigenfunctions.