Everyman's Derivation of the Theory of Atoms in Molecules
- 13 July 2007
- journal article
- research article
- Published by American Chemical Society (ACS) in The Journal of Physical Chemistry A
- Vol. 111 (32), 7966-7972
- https://doi.org/10.1021/jp073213k
Abstract
This paper demonstrates that it is straightforward to develop the theory of an atom in a moleculethe extension of quantum mechanics to an open systemby deriving the necessary equations of motion from Schrödinger's equation, followed by a comparison of the predicted properties with experiment to determine the correct boundary condition. Although less fundamental than the variational derivation of the quantum theory of atoms in molecules, this heuristic approach makes the quantum mechanics of an atom in a molecule accessible to “everyman” possessing a knowledge of Schrödinger's equation, aiding its general acceptance by experimental chemists.Keywords
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