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:
A decomposition of an N-particle operator as a sum of N + 1 components is defined such that, in the case of a model system employing a finite one-particle basis set, the decomposition is invariant under unitary transformations of the basis set. Applied to a two-particle Hamiltonian, this decomposition gives rise to the distinction between the independent-particle energy and the coupling energy defined in previous papers. Applied to the reduced density operator for a quantum state, the decomposition corresponds to partitioning the density into irreducible components. This partitioning is illustrated by graphs of electron density for the water molecule.
Additional Material:
4 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560180513
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