Quantum Chemistry

If we had to summarize what quantum chemistry was in simple terms, it's basically the study of the very small. A long time ago before the scientific instrumentation we have today, scientists thought that the atom was the simplest form of matter (anything with a mass, regardless of how big or small). As time went on, however, it turned out they were wrong. There seemed to exist particles that actually made up atoms, things called subatomic particles. Quantum chemical studies use also semi-empirical and other methods based on quantum mechanical principles, and deal with time dependent problems. Many quantum chemical studies assume the nuclei are at rest (Born–Oppenheimer approximation).Major goals of quantum chemistry include increasing the accuracy of the results for small molecular systems, and increasing the size of large molecules that can be processed, which is limited by scaling considerations—the computation time increases as a power of the number of atoms.

The first step in solving a quantum chemical problem is usually solving the Schrödinger equation (or Dirac equation in relativistic quantum chemistry) with the electronic molecular Hamiltonian. This is called determining the electronic structure of the molecule. It can be said that the electronic structure of a molecule or crystal implies essentially its chemical properties. An exact solution for the Schrödinger equation can only be obtained for the hydrogen atom (though exact solutions for the bound state energies of the hydrogen molecular ion have been identified in terms of the generalized Lambert W function).

       Quantum Chemistry states the following:

  • Bohr model states that electrons are particles which move around the nucleus in fixed orbitals.
  • Electrons need a certain amount of energy to move between orbitals.
  • Quantum model states that electrons are not particles, but have wavelike characteristics and so do not move in uniform orbitals.
  • Various properties of the electrons can be calculated with the Schroëdinger's Equation:

Bohr's radius is an important constant in the Schroëdinger's Equation. In an atom, for the first orbit where n=1, the radius r is called the Bohr radius.

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