Abstract
This work describes simple decompositions of the energy of molecular systems according to schemes that partition the three-dimensional space. The components of those decompositions depend on one and two atomic domains thus providing a meaningful chemical information about the nature of different bondings among the atoms which compose the system. Our algorithms can be applied at any level of theory (correlated or uncorrelated wave functions). The results reported here, obtained at the Hartree-Fock level in selected molecules, show a good agreement with the chemical picture of molecules and require a low computational cost in comparison with other previously reported decompositions.
Highlights
The techniques of population analysis have proven to be powerful devices for the insight of molecular structures and chemical bondings
The most popular techniques in population analysis are those of Mulliken type,1 in which the partitioning is carried out in the Hilbert space spanned by the basis function set, and those of topological type,2 in which the ordinary physical space is decomposed into atomic domains
In this work we have proposed a scheme to perform decompositions of the electronic molecular energy at any level of theorycorrelated or uncorrelated oneaccording to partitionings of the three-dimensional space. This scheme can be adapted to any decomposition of the physical space through an appropriate formulation of the overlap integrals
Summary
The techniques of population analysis have proven to be powerful devices for the insight of molecular structures and chemical bondings The use of these treatments has allowed one to carry out evaluations of classical chemical quantities as atomic charges, bond indices, valences, free valence indices, etc., in a satisfactory way, which turns out to be extremely useful for chemists. The studies of population analysis are based on the partitioning of a certain molecular property, usually described by means of reduced density matrices, into contributions associated with each atom or group of atoms in the molecule. These procedures constitute an appropriate connection between the quantum mechanics and the intuitive chemical concepts. IV to point out the remarks and conclusions of this work
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