Semiempirical Studies of Inner-Core Energy Levels. IV. ESCA Shifts of Nitrogen Atoms in Different Chemical Environments by the SCC-MO Method

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. Semiempirical Studies of Inner-Core Energy Levels. IV. ESCA Shifts of Nitrogen Atoms in Different Chemical Environments by the SCC-MO Method

برای دانلود 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

Electron Spectroscopy and Molecular Structure

Electron spectroscopy can now be applied to solids, liquids and gases. Some fields of research require ultrahigh vacuum conditions, in particular those directly concerned with surface phenomena on the monolayer level. Liquids have recently been subject to studies and several improvements and extensions of this technique can be done. Much advance has lately been achieved in the case of gases, wh...

متن کامل

Point-charge Description of some Molecular Properties*

The notion of formal atomic charges in molecules is probably the most debated issue in quantum chemistry. Although atomic charge can not be rigorously defined in a unique way, conclusive evidence is given here which shows that it provides semiquantitative information about a number of molecular properties in a very simple and transparent way. In particular, the calculations of ESCA chemical shi...

متن کامل

Semiempirical Studies of Core Electron Binding Energies Part 10. The SCC-MO Calculations on some Purines

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 Namen...

متن کامل

Direct experimental determination of atom–molecule–solid binding energy shifts for Sb and Bi

Binding energy shifts Bi–Bi2–Bi (solid) and Sb–Sb2–Sb4–Sb (solid) have been measured for the first time directly for Bi4f and Sb4d core levels by applying synchrotron radiation excited photoelectron spectroscopy. Atomic, molecular and solid state spectra are obtained by varying the temperature of evaporated metal vapours by means of a special multichamber oven and letting the vapour condensate ...

متن کامل

Quantum chemistry studies on reactivity of the 2-Amino-3-(3,4-Dihydroxyphenyl)Propanoic Aciddrug linked to to C60

In this research at the first 2-amino-3-(3,4-dihydroxyphenyl) propanoic aciddrug  drug and its fullerene derivative were optimized. NBO calculations and NMR for the complexes were carried out at the B3LYP/6-31G*quantum chemistry level. Different parameters such as energy levels, the amount of Chemical Shift in different atoms, the amount of HOMO/LUMO, chemical potential (µ ), chemical hardness ...

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

برای دانلود 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

عنوان ژورنال:

دوره   شماره 

صفحات  -

تاریخ انتشار 2013