Quantum chemistry

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Quantum chemistry is a branch of theoretical chemistry which applies quantum mechanics and quantum field theory to address problems in chemistry. One application of quantum chemistry is the electronic behavior of atoms and molecules relative to their chemical reactivity. Quantum chemistry lies on the border between chemistry and physics. Thus, significant contributions have been made by scientists from both fields. It has a strong and active overlap with the field of atomic physics and molecular physics, as well as physical chemistry.

Quantum chemistry mathematically describes the fundamental behavior of matter at the molecular scale[1], but can span from elementary particles such as electrons (fermions) and photons (bosons) to the cosmos such as star-formation[2]. It is, in principle, possible to describe all chemical systems using this theory. In practice, only the simplest chemical systems may realistically be investigated in purely quantum mechanical terms, and approximations must be made for most practical purposes (e.g., Hartree-Fock, post Hartree-Fock or Density functional theory, see computational chemistry for more details). Hence a detailed understanding of quantum mechanics is not necessary for most chemistry, as the important implications of the theory (principally the orbital approximation) can be understood and applied in simpler terms.

In quantum mechanics the Hamiltonian, or the physical state, of a particle can be expressed as the sum of two operators, one corresponding to kinetic energy and the other to potential energy. The Hamiltonian in the Schrödinger wave equation used in quantum chemistry does not contain terms for the spin of the electron.

Solutions of the Schrödinger equation for the hydrogen atom gives the form of the wave function for atomic orbitals, and the relative energy of the various orbitals. The orbital approximation can be used to understand the other atoms e.g. helium, lithium and carbon.


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