Title of article :
Separability of local reactivity descriptors
Author/Authors :
TANWAR، AKHILESH نويسنده , , PAL، SOURAV نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2005
Abstract :
The size-dependence of different local reactivity descriptors of dimer A2 and AB type of systems is discussed. We derive analytic results of these descriptors calculated using finite difference approximation. In particular, we studied Fukui functions, relative electrophilicity and relative nucleophilicity, local softness and local philicity. The results are explained using the example of the dimer of BH3NH3.
Keywords :
separability , Local reactivity descriptors , condensed Fukai functions , Molecular interactions
Journal title :
Journal of Chemical Sciences
Journal title :
Journal of Chemical Sciences