Comparison of electron density properties in frozen and relaxed electronic distributions

Ibon Alkorta; Jose Elguero; Enrique Espinosa; Ignasi Mata; Elies Molins

doi:10.1002/jcc.10204

Comparison of electron density properties in frozen and relaxed electronic distributions

J Comput Chem. 2003 Mar;24(4):416-21. doi: 10.1002/jcc.10204.

Authors

Ibon Alkorta¹, Jose Elguero, Enrique Espinosa, Ignasi Mata, Elies Molins

Affiliation

¹ Instituto de Química Médica (C.S.I.C.), Juan de la Cierva, 3, E- 28006 Madrid, Spain. ibon@iqm.csic.es

PMID: 12594784
DOI: 10.1002/jcc.10204

Abstract

Two kinds of electron densities for several small molecules (H(2), FH, CH(3)CH(3), CH(3)NH(2), CH(3)OH, and CH(3)F) have been generated for a wide range of bond distances. The first one, as the sum of the electron density of the isolated fragments, and the second one by optimizing the electron density at each given geometrical disposition. A number of properties of this two electronic distributions have been compared (position of the bond critical points, electron density, Laplacian, curvatures, and local energies). The differences, associated to the bond formation, are found to be very important for most of the cases.