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- W1966587798 abstract "A recent concept for the simulation of delocalized exact exchange [A.D. Becke, J. Chem. Phys. 112 (2000) 4020] involves a variable tσ that depends only on local values of the non-interacting kinetic energy density and of the charge density. Here, we show that this variable is highly indicative of details of atomic and molecular electronic structure, and reflects common chemical concepts such as atomic shells, molecular bonds and lone-pair regions, in a clear and intuitive manner. Explanations for this behavior are given in terms of localized orbitals, as well as on kinematic grounds. On the example of a few simple chemical reactions, it is demonstrated that bond formation and bond breaking are reflected in this variable, allowing a simple “sectioning” of the potential energy surface in terms of species involved." @default.
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- W1966587798 date "2000-08-01" @default.
- W1966587798 modified "2023-10-16" @default.
- W1966587798 title "Chemical content of the kinetic energy density" @default.
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- W1966587798 doi "https://doi.org/10.1016/s0166-1280(00)00477-2" @default.
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