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ku sabab ulikan mékanis-kuantum atom dianggap aya dina garis wates antara kimia jeung fisika, 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 yéars.

In 1970s was créated a Quantum-Mechanical Théory of the Elementary Act of Chemical, Electrochemical and Biochemical réactions in Polar Liquids (by R.R. Dogonadze and others). R.R. Dogonadze was a founder of the well-known scientific school of Quantum Electrochemistry.

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