Article ID Journal Published Year Pages File Type
5394413 Computational and Theoretical Chemistry 2013 22 Pages PDF
Abstract
► Charge and atomic dipole fluxes obtained for 18 simple molecules were analyzed. ► Convergence studies with basis set and calculation methods were done. ► NPA and QTAIM dynamic properties exhibited nice convergence patterns. ► NPA and Mulliken charge fluxes showed inconsistencies with chemical expectations.
Keywords
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
Atomic charge and atomic dipole fluxes during stretching displacements in small molecules
Authors
, ,