ISSN:
1432-2234
Keywords:
Population analysis
;
Occupation numbers
;
Modified AOs
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract A new interpretational scheme is proposed for the analysis of molecular wavefunctions. Starting from the molecular density operator we first construct a minimal set of MAOs from the requirement that the MOs can be represented as closely as possible by the MAOs. We then use the MAOs to compute atomic occupation numbers N and shared electron numbers σ. The molecular density is then discussed in terms of N and σ. This approach has the following advantages: 1) it is generally applicable, 2) the quantities N and σ are virtually basis set independent, 3) the quantities N and σ fulfil the intuitively expected boundary conditions, 4) the simultaneous consideration of N and σ allows for a more reliable description of chemical bonding than consideration of atomic charges only.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00548289
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