Premium
Comparison of electron density properties in frozen and relaxed electronic distributions
Author(s) -
Alkorta Ibon,
Elguero Jose,
Espinosa Enrique,
Mata Ignasi,
Molins Elies
Publication year - 2003
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.10204
Subject(s) - electron density , electron , range (aeronautics) , chemistry , atomic physics , bond length , molecule , molecular physics , physics , materials science , quantum mechanics , organic chemistry , composite material
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. © 2003 Wiley Periodicals, Inc. J Comput Chem 24: 416–421, 2003
Accelerating Research
Robert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom
Address
John Eccles HouseRobert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom