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In two papers outlining his "theory of atomicity of the elements" (1857–58), Friedrich August Kekulé was the first to offer a theory of how every atom in an organic molecule was bonded to every other atom. He proposed that carbon atoms were tetravalent, and could bond to themselves to form the carbon skeletons of organic molecules.
Gerhard Heinrich Friedrich Otto Julius Herzberg, PC CC FRSC FRS [1] (German: [ˈɡeːɐ̯.haʁt ˈhɛʁt͡sˌbɛʁk] ⓘ; December 25, 1904 – March 3, 1999) was a German-Canadian pioneering physicist and physical chemist, who won the Nobel Prize for Chemistry in 1971, "for his contributions to the knowledge of electronic structure and geometry of molecules, particularly free radicals". [2]
In quantum chemistry, the quantum theory of atoms in molecules (QTAIM), sometimes referred to as atoms in molecules (AIM), is a model of molecular and condensed matter electronic systems (such as crystals) in which the principal objects of molecular structure - atoms and bonds - are natural expressions of a system's observable electron density distribution function.
Molecular orbital diagrams are diagrams of molecular orbital (MO) energy levels, shown as short horizontal lines in the center, flanked by constituent atomic orbital (AO) energy levels for comparison, with the energy levels increasing from the bottom to the top. Lines, often dashed diagonal lines, connect MO levels with their constituent AO levels.
The ORCA program package is mainly developed by Frank Neese, the department of molecular theory and spectroscopy at the Max-Planck-Institut für Kohlenforschung (MPI KoFo), and the FACCTs GmbH which also manages commercial licensing to industry. ORCA is generally freely available for academic use.
The Hückel method or Hückel molecular orbital theory, proposed by Erich Hückel in 1930, is a simple method for calculating molecular orbitals as linear combinations of atomic orbitals. The theory predicts the molecular orbitals for π-electrons in π-delocalized molecules , such as ethylene , benzene , butadiene , and pyridine .
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The Maxwell–Boltzmann distribution is a result of the kinetic theory of gases, which provides a simplified explanation of many fundamental gaseous properties, including pressure and diffusion. [3] The Maxwell–Boltzmann distribution applies fundamentally to particle velocities in three dimensions, but turns out to depend only on the speed ...