Journal
CHEMICAL PHYSICS LETTERS
Volume 533, Issue -, Pages 114-117Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2012.03.009
Keywords
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Funding
- Universidad de Buenos Aires [X017]
- Consejo Nacional de Investigaciones Cientificas y Tecnicas, Republica Argentina [11220090100061]
- Universidad Andres Bello [DI-13-10/R]
- Fondecyt [11090431]
- Spanish Ministry of Science and Innovation [CTQ2009-07459/BQU]
- Universidad del Pais Vasco [GIU09/43]
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This Letter deals with matrix extensions of the Fukui and dual-descriptor functions which are represented in a basis set by means of a spin-free treatment. A study of the eigenvalues of these matrices and of the values of the coefficients which express their eigenvectors provides important information concerning molecular reactivity. Numerical determinations performed in selected closed- and open-shell systems at Hartree-Fock and configuration interaction levels of theory show the usefulness of this procedure. A comparison between these results and those arising from other approaches is analyzed in detail. (C) 2012 Elsevier B. V. All rights reserved.
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