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Quantum chemistry is the application of quantum mechanics to problems in chemistry.
The description of the electronic behavior of atoms and molecules as
pertains to their reactivity is an application of quantum chemistry.
Since quantum-mechanical studies on atoms are considered to be on the
borderline between chemistry and physics, and not always included in quantum
chemistry, what is often considered the first true calculation in quantum
chemistry was that of the German scientists Walter Heitler and Fritz London
(though Heitler and London are generally classed as physicists) on the
hydrogen (H2) molecule in 1927. Heitler and London's method was extended by
the American chemists John C. Slater and Linus Pauling to become the
Valence-Bond (VB) [or Heitler-London-Slater-Pauling (HLSP)] method. In this
method, attention is primarily devoted to the pairwise interactions of
atoms, and this method therefore correlates closely with classical chemists'
drawing of bonds between atoms.
An alternative approach was developed by Friedrich Hund and Robert S.
Mulliken, in which the electrons are described by mathematical functions
delocalized over an entire molecule. The Hund-Mulliken approach [or
molecular orbital (MO) method] is less intuitive to chemists, but since it
turns out to be more capable of predicting properties than the VB method, it
is virtually the only method used in recent years.
Some people (other than those mentioned above) significant in the
development of quantum chemistry:
* Erich HŸckel
* Rudolph Pariser
* Robert G. Parr
* John Pople
* Henry Eyring