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  1. Molecular Coordinates

    Linked via "molecular symmetry"

    Molecular coordinates are the fundamental set of parameters used in computational chemistry and molecular physics to define the instantaneous spatial arrangement of the constituent atoms within a chemical system. These coordinates are essential for defining the Potential Energy Surface (PES)/) and calculating molecular properties such as dipole moments, [polarizabilities](/entries/polarizabiliti…

  2. Molecular Rotation

    Linked via "molecular symmetry"

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    The eigenvalues of this Hamiltonian yield the allowed rotational energies, $E_J$. The specifics of the energy levels depend critically on the molecular symmetry [2].
    Linear Molecules

  3. Potential Energy Surface

    Linked via "internal symmetry"

    The dimensionality of the PES, $3N-6$, includes coordinates that are physically irrelevant to the chemical state, specifically the three translations and three rotations of the entire molecule. While these motions should not affect the potential energy, in numerical computations, inadequate handling of these zero-energy modes ca…