Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
84 (1986), S. 1704-1711
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
A method based on first-order density matrices is proposed to define an atom in a molecule, which is in accord with a previously given definition using density functional theory. The promotion energy Ep is expressed in terms of a defined division function α(r). By minimizing Ep with respect to α(r), one can obtain α(r), by which an atom in a molecule is uniquely determined. It is shown that such an "atom'' satisfies a local virial theorem, depicted intuitively, Some other properties of the atom in a molecule are also discussed. Comparison is made with a definition due to Bader, and an approximate but simple approach to determine an atom in a molecule is proposed.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.450468
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