ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The maximum entropy procedure (MEP) of Jaynes has been extended to the case involving constraints in complementary spaces. It has been rigorously shown that the sum of information entropies in position and momentum spaces is invariant to uniform scaling of the electron coordinates. A new MEP procedure requires that this sum of entropies must be maximized subject to the known constraints in both spaces. A specific application of this maximization procedure for synthesizing atomic-electron densities in coordinate and momentum spaces has been outlined.
Additional Material:
1 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560280212
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