Orbital representation of kinetic energy pressure.
The kinetic energy pressure (KEP) is quantified in terms of displaced charges and their orbital representations. Two deformation density matrices are introduced to separate reorganization of the electron density due to Pauli antisymmetrization from that of orbital relaxation. The formalism is applied to interaction of carbon nanotubes with hydrogen molecule and the results confirmed that KEP has the main contribution to such interaction. Also, it was found that the contribution of KEP can be easily traced in the complex formation.
Fakhraee
S
S
Department of Chemistry, College of Sciences, Payame Noor University (PNU), Shiraz 71365-944, Iran.
Azami
S M
SM