Article ID Journal Published Year Pages File Type
5384492 Chemical Physics Letters 2011 8 Pages PDF
Abstract
►Non-restricted working equations of the dual descriptor have been proposed. ► Total electronic density and densities of frontier molecular orbitals were used as approaches. ► Degeneration in frontier molecular orbitals has been taken into account too. ► 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
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