The potential energy curve of the ground state of Mn(2) has been studied using a systematic sequence of complete active spaces. Deficiencies of the routinely used active space, built from atomic 4s and 3d orbitals, has been identified and discussed. It is shown that an additional sigma(g) orbital, originating from the atomic virtual 4p(z) orbitals, is essential for a proper description of stati...

Quantum degeneracy is an important concept in quantum mechanics with large implications to many processes in condensed matter. Here, we show the consequences of electron energy level degeneracy on the conductance and the chemical force between two bodies at the atomic scale. We propose a novel way in which a scanning probe microscope can detect the presence of degenerate states in atomic-sized ...

Total diet sample/Elements/Atomic absorption spectrometry/Element correlation Total diet samples were collected from two urban areas in Japan, Sapporo and Kyoto, during the period from 1967 to 1968. The samples, ashed by dry-ashing and acid-digestion, were analyzed for elements by atomic absorption spectroscopy with the flame and electrothermal atomization. Average daily intake found in the two...

predictive quantitative structure–activity relationship was performed on the novel 4-oxo-1,4-dihydroquinoline and 4-oxo-4h-pyrido[1,2-a]pyrimidine derivatives to explore relationship between the structure of synthesized compounds and their anti-hiv-1 activities. in this way, the suitable set of the molecular descriptors was calculated and the important descriptors using the variable selections ...

this article presents the method of extraction-preconcentration of lead, cadmium, and nickel ions from food samples using the ghezeljeh montmorillonite nanoclay (geleh-sar-shoor) as a new native adsorbent in batch single component systems. the extraction-preconcentration of heavy metals were carried out by applying the solid phase extraction (spe) method followed by atomic absorption spectrosco...

A major issue in persiAen systems is preserving data consistency in 2he presence of concurrency and failures. This paper presents a persistent system PC++ that lakes an atomic dala type approach to resolving this issue. Unlike exiding systems, support for atomic data types in PC++ is implicit so Ihat programmers are required lo do very little extra work lo make an object atomic. Programmers imp...

This review is an updated version of a review we made a few years ago /I/. We insist on the role atomic data and their accuracy play in the interpretation of the solar photospheric spectrum, leading to a better knowledge of the physical conditions, physical processes and abundances of the elements in the solar outer layers. Astronomers need many more very accurate atomic wavelengths, ionization...

The total mass attenuation coefficients (μ t ) (cm(2)/g) and atomic, molecular, and electronic effective cross sections have been calculated for nonessential amino acids that contain H, C, N, and O such as tyrosine, aspartate, glutamine, alanine, asparagine, aspartic acid, cysteine, and glycine in the wide energy region 0.015-15 MeV. The variations with energy of total mass attenuation coeffici...