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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 orbitalIn quantum chemistry, molecular orbitals are the statistical states electrons can have within molecules. Molecular orbitals are formed by the combination of atomic orbitals. It's next to impossible to find out what the orbitals of a molecule are directly. (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 times.

A Quantum-Mechanical Theory of the Elementary Act of Chemical, Electrochemical and Biochemical Reactions in Polar Liquids was created in the 1970sMillennia: 1st millennium 2nd millennium 3rd millennium Centuries: 19th century 20th century 21st century Decades: 1920s 1930s 1940s 1950s 1960s 1970s 1980s 1990s 2000s 2010s 2020s Years: 1970 1971 1972 1973 1974 1975 1976 1977 1978 1979 Events and trends by R.R. DogonadzeRevaz Dogonadze ( November 21, 1931 May 13, 1985) was a notable Georgian scientist, one of the founders of quantum electrochemistry, main author of the Quantum-Mechanical Theory of Kinetics of the Elementary Act of Chemical, Electrochemical and Biochemica and others. R.R. Dogonadze was a founder of the well-known scientific school of quantum electrochemistryThe scientific school of Quantum Electrochemistry was founded in the 1960s by Revaz Dogonadze and others. Quantum Electrochemistry is a new scientific direction of Theoretical Physical Chemistry on Quantum Mechanical aspects of Electrochemistry. Works of.

See also

• Computational_chemistryComputational chemistry is the branch of theoretical chemistry whose major goals are to create efficient computer programs that calculate the properties of molecules (such as total energy, dipole moment, vibrational frequencies) and to apply these program
• the Born-Oppenheimer approximationThe Born- Oppenheimer approximation is a technique used in quantum chemistry and condensed matter physics. Since the mass of the atomic nuclei is far greater than the mass of the electrons orbiting them, for a given energy, the electrons move much faster
• Density functional theoryDensity functional theory (DFT) is one of the most popular and successful quantum mechanical approaches to the many-body electronic structure calculations of molecular and condensed matter systems. Within the framework of DFT, the practically unsolvable m
• Henry Eyring
• Hartree-Fock self consistent field ( SCF) theory
• Erich Hückel
• Rudolph Pariser
• Robert G. Parr
• John Pople