Interatomic interactions in momentum space. Momentum density and kinetic energy in chemical bonding

@article{Koga1981InteratomicII,
  title={Interatomic interactions in momentum space. Momentum density and kinetic energy in chemical bonding},
  author={Toshikatsu Koga},
  journal={Theoretica chimica acta},
  year={1981},
  volume={58},
  pages={173-183}
}
On the basis of the virial theorem for a uniform scaling process of a polyatomic system, the total energy and its gradient are quantitatively related with the behavior of the electron density in momentum space through the kinetic energy of the system. For attractive and repulsive interactions, the behavior of the momentum density distribution and its effect on the stabilization energy and the interatomic force are examined. Some guiding principles are deduced for their interrelation. The… CONTINUE READING