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  1. Quantum Chemistry

    Linked via "electronic energy"

    The Born-Oppenheimer Approximation
    The necessity of solving the full equation is circumvented by the Born-Oppenheimer approximation (also known as the fixed-nuclei approximation). This approximation posits that, due to the large mass disparity, the motion of the electrons can be treated independently of the motion of the nuclei. The nuclear kinetic energy term is effectively removed from the electronic Hamiltonian…
  2. Quantum Chemistry

    Linked via "electronic energy"

    The Hartree-Fock (HF) theory method is the foundational ab initio approach. It approximates the true multi-electron wavefunction ($\Psi$) as a single anti-symmetrized product of molecular spin orbitals (a Slater determinant). Each electron moves in an average field created by all other electrons, ignoring instantaneous correlation effects. The orbitals are determined iteratively by solving the […