Record number :
1932634
Title of article :
Mean Gradient Charge: A new definition of atomic charge using induced atomic gradient
Author/Authors :
Choi، نويسنده , , Cheol Ho، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2012
Pages :
5
From page :
107
To page :
111
Abstract :
A new definition of atomic charge, Mean Gradient Charge (MGC) is proposed on the basis of ‘induced atomic gradient’. Conceptually the connection between electric response to external point charge and Coulomb’s law made exact, providing a unique way of extracting atomic charges from quantum mechanical calculations without any numerical ambiguities. Furthermore MGC is relatively invariant with respect to molecular rotation, choices of basis set and even correlation treatments. Preliminary test calculations show that MGC values are in between Mulliken and NPA charges.
Journal title :
Chemical Physics Letters
Journal title :
Chemical Physics Letters
Serial Year :
2012
Link To Document :
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