Intra-atomic Charge

Intra-atomic aspects of magnon-plasmon interactions

Ultrafast charge transfer and atomic orbital polarization.

The role of orbital polarization for ultrafast charge transfer between an atomic adsorbate and a substrate is explored. Core hole clock spectroscopy with linearly polarized x-ray radiation allows to selectively excite adsorbate resonance states with defined spatial orientation relative to the substrate surface. For c(4 x 2)S/Ru(0001) the charge transfer times between the sulfur 2s(-1)3p*+1 anti...

Theoretical Study of the Correlation between 14N NQCC and Its Partial Atomic Charge in Amino Derivatives of Adamantane

The electronic structures and the electrostatic potential of some amino derivatives of adamantane have been studied using the density functional theory. The partial atomic charges and nuclear quadrupole coupling constants (NQCC) of 14N nucleus of the considered molecules have been reported. The partial atomic charges are calculated with two methods for 14N nucleus: Mulliken charges and natural ...

Molecular geometry-dependent atomic charge calculation with modified charge equilibration method

We have improved a modified charge equilibration (MQEq) method for calculating the geometry-dependent distribution of atomic charges. In this paper, Ohno-Klopman, Ohno and DasGupta-Huzinaga equations are adopted to express the shielding effect, and the calculated atomic charges with these MQEq methods are in good agreement with those by the HF/6-31G(d,p) calculations for several organic molecul...

Role of atomic charge transfer on sintering of TiO2 nanoparticles: Variable-charge molecular dynamics

The stability of surface structure and space-charge distribution in free TiO2 nanoparticles are investigated for both rutile and anatase phases using a variable-charge interaction potential in which atomic charges vary dynamically depending on their environment. We find the dynamic charge transfer: ~i! enhances atomic diffusion at surfaces of the spherical nanoparticles at high temperatures; an...