Articles you may be interested in Proof of a fundamental theorem in the many‐electron theory for atoms and molecules The correlation energies of the 1S22s2 inner cores of the first-row atoms B, C. "', Ne are found to be very different from those of the corresponding four-electron Be-like ions, B+ to Ne6+, due to the exclusion effects of the outer 2p electrons. Whereas the 2S2 correlation, E (2s...

This study concerns about quantum chemical modeling behavior of 02 on Cr (100)surface by using density functional theory (DFT) by LANL2DZ and 6 — 31G* basissets, we presented the results of our first principles electronic structure calculationson the 02 molecules and their interface with Cr (100) surface. The chromium metalhas the body-centered cubic structure, and chromium cluster has five Cr ...

we have performed a density functional theory investigation on the structural and electronic properties of pristine and nitrogen-doped tio2 anatase nanoparticles as the adsorbents for removal and degradation of hydrazine molecules in the environment. we have presented the most stable adsorption configurations and examined the interaction of hydrazine molecule with these doped and undoped nanopa...

The storage capacity of hydrogen on Na-decorated born nitride nanotubes (BNNTs) is investigated by using density functional theory within Quantum Espresso and Gaussian 09. The results obtained predict that a single Na atom tends to occupy above the central region of the hexagonal rings in (5,0) and (3,3) BNNT structures with a binding energy of -2.67 and -4.28 eV/Na-atom respectively. When a si...

This study was designed to compute the spectroscopic properties of aniline family, and educates the 3chloro-4-fluoro-aniline, which have unique pharmaceutical important. The structural and spectroscopic properties were investigated using a quantum calculation. The density functional theory approach at B3LYP/6–31G(d) data set is apply. IR and UV-Visible spectrophotometric estimated through GAMES...

An atom is a system formed by a pack of electrically charged particles Q called nucleus and N identical particles of charge q − . Molecules are systems with several nuclei which may not necessarily be identical . In almost all matter, the nuclei are conglomerates of neutrons and protons and the N remaining particles are electrons. Other atomic systems will be described in the exotic atoms section.