Molecular partitioning based on the kinetic energy density

作者：Noorizadeh Siamak^*

来源：Chemical Physics Letters, 2016, 652: 40-45.

DOI：10.1016/j.cplett.2016.04.005

• AIM theory
• Non-nuclear attractor
• Gradient kinetic energy density
• Density functional theory

Molecular partitioning based on the kinetic energy density is performed to a number of chemical species, which show non-nuclear attractors (NNA) in their gradient maps of the electron density. It is found that NNAs are removed using this molecular partitioning and although the virial theorem is not valid for all of the basins obtained in the being used AIM, all of the atoms obtained using the new approach obey this theorem. A comparison is also made between some atomic topological parameters which are obtained from the new partitioning approach and those calculated based on the electron density partitioning.

• 出版日期2016-5-16