On the Calculation of the Electrostatic Potentials at the Nuclei in the Point-charge Approximation

نویسنده

  • Z. B. Maksić
چکیده

für Naturforschung in cooperation with the Max Planck Society for the Advancement of Science under a Creative Commons Attribution 4.0 International License. Dieses Werk wurde im Jahr 2013 vom Verlag Zeitschrift für Naturforschung in Zusammenarbeit mit der Max-Planck-Gesellschaft zur Förderung der Wissenschaften e.V. digitalisiert und unter folgender Lizenz veröffentlicht: Creative Commons Namensnennung 4.0 Lizenz. On the Calculation of the Electrostatic Potentials at the Nuclei in the Point-charge Approximation

برای دانلود رایگان متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

ثبت نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

Interaction of SO2 gas with the pristine and B&O atoms doped AlNNTs: A DFT study

In this research, the effects of B, O and B&O−doped on the SO2 gas adsorption on the surface of the (4, 4) armchair AlNNTs are investigated by using DFT method. From optimized structures the geometrical and electrical properties, adsorption energy, gap energy, global hardness, electrical potential, HOMO−LUMO orbitals, density of states (DOS) plots, electrostatic potential (ESP) plots and NMR pa...

متن کامل

Calculation of the Induced Charge Distribution on the Surface of a Metallic Nanoparticle Due to an Oscillating Dipole Using Discrete Dipole Approximation method

In this paper, the interaction between an oscillating dipole moment and a Silver nanoparticle has been studied. Our calculations are based on Mie scattering theory and discrete dipole approximation(DDA) method.At first, the resonance frequency due to excitingthe localized surface plasmons has been obtained using Mie scattering theory and then by exciting a dipole moment in theclose proximity of...

متن کامل

A theoretical survey on strength and characteristics of F•••F, Br•••O and Br•••Br interactions in solid phase

A quantum chemical investigation was carried out to study the properties of intermolecular F•••F, Br•••Br and Br•••O interactions in crystalline 1-bromo-2,3,5,6-tetrafluoro-nitrobenzene (BFNB). This system was selected to mimic the halogen-halogen as well as halogen bonding interactions found within crystal structures as well as within biological systems. We found that fluorine atoms have weak ...

متن کامل

Time-dependent analysis of carrier density and potential energy in spherical centered defect InGaAs/AlGaAs quantum dot (SCDQD)

Interaction and correlation effects in quantum dots play a fundamental role in defining both their equilibrium and transport properties. Numerical methods are commonly employed to study such systems. In this paper we investigate the numerical calculation of quantum transport of electrons in spherical centered defect InGaAs/AlGaAs quantum dot (SCDQD). The simulation is based on the imaginary time...

متن کامل

Time-dependent analysis of carrier density and potential energy in spherical centered defect InGaAs/AlGaAs quantum dot (SCDQD)

Interaction and correlation effects in quantum dots play a fundamental role in defining both their equilibrium and transport properties. Numerical methods are commonly employed to study such systems. In this paper we investigate the numerical calculation of quantum transport of electrons in spherical centered defect InGaAs/AlGaAs quantum dot (SCDQD). The simulation is based on the imaginary time...

متن کامل

ذخیره در منابع من


  با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید

عنوان ژورنال:

دوره   شماره 

صفحات  -

تاریخ انتشار 2012