Charge partitioning by zero-flux surfaces: the acidities and basicities of simple aliphatic alcohols and amines

The zero-flux surface criterion for the partitioning of the total molecular electron density is investigated in order to determine the sensitivity of the populations to basis set. Electron populations obtained from this criterion are used to rationalize the acidities and basicities of simple aliphat...

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Bibliographic Details
Published in:The Journal of chemical physics 1983-01, Vol.79 (10), p.4967-4972
Main Authors: STUTCHBURY, N. C. J, COOPER, D. L
Format: Article
Language:English
Subjects:
Ab initio calculations
Atomic and molecular physics
Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations)
Electronic structure of atoms, molecules and their ions: theory
Exact sciences and technology
Physics
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Summary:The zero-flux surface criterion for the partitioning of the total molecular electron density is investigated in order to determine the sensitivity of the populations to basis set. Electron populations obtained from this criterion are used to rationalize the acidities and basicities of simple aliphatic alcohols and amines.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.445590