Energy decompositions according to physical space partitioning schemes

D.R. ALCOBA; A. TORRE; L. LAIN; R.C. BOCHICCHIO

JOURNAL OF CHEMICAL PHYSICS

American Institute of Physics

Lugar: New York; Año: 2005 vol. 122 p. 74102 - 74102

0021-9606

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 scorrelated or uncorrelated wave functionsd. 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.