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Fundamental concepts of Chemistry |
Quantum chemistry
Quantum chemistry mathematically describes the fundamental behavior of matter at the molecular scale. 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. Schrödinger wave equation In quantum mechanics (several applications in computational chemistry and quantum chemistry), the Hamiltonian 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 of a particle with no electric charge and no spin in this case is:
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