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- Born-Oppenheimer approximation : A technique in quantum mechanics in which the kinetic energies of nuclei and electrons are calculated separately.
- Diagonal matrix : A square matrix which has zero entries off the main diagonal.
- GF method : Method to compute the normal coordinates of a vibrating molecule.
- Molecular Hamiltonian : Quantum mechanical operator describing the energy associated with motions and interactions of the electrons and nuclei that constitute a molecule.
- Molecule : An aggregate of two or more atoms in a definite arrangement held together by chemical bonds.
- Rigid rotor : A 3-dimensional rigid object rotating around its center of mass.