Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5384492 | Chemical Physics Letters | 2011 | 8 Pages |
Abstract
âºNon-restricted working equations of the dual descriptor have been proposed. ⺠Total electronic density and densities of frontier molecular orbitals were used as approaches. ⺠Degeneration in frontier molecular orbitals has been taken into account too. ⺠Restricted fNS(r) and fNN(r) Fukui functions have been integrated into one analytical generalized Fukui function.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Jorge Ignacio MartÃnez Araya,