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T. Bastug W. D. Sepp B. Fricke D. Heinemann D. Kolb 《Zeitschrift für Physik D Atoms, Molecules and Clusters》1992,22(3):641-644
The electronic states of small Al n (n=2–8) clusters have been calculated with a relativistic ab-initio MO-LCAO Dirac-Fock-Slater method using numerical atomic DFS wave-functions. The excitation energies were obtained from a ground state calculation of neutral clusters, and in addition from negative clusters charged by half an electron in order to account for part of the relaxation. These energies are compared with experimental photo-electron spectra. 相似文献
2.
The influence of relativistic effects on properties and volatility of the group-8 tetroxides MO4, where M=Ru, Os, and element 108, Hs, was studied on the basis of results of the fully relativistic (four component) and nonrelativistic density functional theory calculations. Relativistic effects were shown to increase bond strengths and decrease bond lengths in these molecules. They are responsible for a decrease in molecular polarizabilities and an increase in ionization potentials. The effects are much stronger in HsO4 than in the lighter congeners. Relativistic effects were also shown to slightly decrease dispersion interaction energies of RuO4, OsO4, and HsO4 with an inert (quartz or silicon nitride) surface, i.e., they increase volatility of these compounds as studied in the "one-atom-at-a-time" gas-phase chromatography experiments. They do, however, not influence the trend in group 8: both relativistically and nonrelativistically, volatility should change as RuO4相似文献
3.
A. Seza Bastug Nermin Seyrek Sacide Baykut 《Reaction Kinetics and Catalysis Letters》1993,49(1):67-72
The method is based on the measurement of pressures produced by collection of the gas during equal time intervals. It was applied to HCOOH decomposition in H2SO4. 相似文献
4.
P. Yalcin H. Taskin E. Kam H. Taskin M. Terzi A. Varinlioglu A. Bozkurt A. Bastug B. Tasdelen 《Journal of Radioanalytical and Nuclear Chemistry》2012,292(3):999-1006
This study is part of an effort to assess the level of background radiation for Erzincan Province of eastern Turkey. Radionuclide
activity concentrations in soil samples were measured through gamma-ray spectrometry and the average activities were determined
as 8.93, 11.39, 281.94, and 9.52 Bq/kg for the radionuclides 238U, 232Th, 40K, and 137Cs, respectively. The average annual effective dose from these natural radioactivity sources (238U series, 232Th series and 40K,) was calculated to be 27.9 μSv. Radioactivity levels in drinking and potable water samples were studied using a multi-channel
low level proportional counter. The average gross alpha activity concentration was found to be 0.0477 Bq/L (min. 0.007 Bq/L;
max. 0.421 Bq/L) and the average gross beta activity was measured as 0.104 Bq/L (min. 0.008 Bq/L; max. 1.806 Bq/L). These
values lead to an average annual effective dose of 9.75 μSv from the alpha emitters and 56.34 μSv from the beta emitting radionuclides
in water. The radioactivity levels in the water samples investigated were found to comply with the reference levels recommended
by WHO and the regulations set forth by the Turkish Health Ministry. 相似文献
5.
By combining substituted anilines with functionalized orthoesters, an efficient and connective methodology for the preparation of benzoxazole, benzothiazole, and benzimidazole derivatives has been established. The versatility of this approach enables the development of new libraries of heterocycles containing multifunctional sites. 相似文献
6.
The exquisite ability of diethylaluminum benzenethiolate to efficiently discriminate between aldehydes and other carbonyl functions enables the chemoselective in situ reduction of ketones and methyl esters in the presence of aldehydes. This potent strategy avoids the usual drawbacks of traditional protecting group methodologies and could be extended to various other transformations. 相似文献
7.
A. M. Vlaicu Y. Ito K. Taniguchi T. Mukoyama T. Bastug 《Radiation Physics and Chemistry》2001,61(3-6):401-403
The M-shell satellite structure of W X-ray emission lines excited by electron bombardment is investigated by a high resolution single crystal spectrometer, and the obtained structure is further compared with calculated transition energies obtained by the Relativistic Density Functional method. The transition hole states situated in the N- and O-shells—due to Coster–Kronig transitions—correspond to the parts of the spectra situated in the close neighbourhood of the diagram transition (0.7–4.4 eV). 相似文献
8.
Acikbas Yaser Aksoy Mehmet Aksoy Merve Karaagac Damla Bastug Elif Kursunlu Ahmed Nuri Erdogan Matem Capan Rifat Ozmen Mustafa Ersoz Mustafa 《Journal of inclusion phenomena and macrocyclic chemistry》2021,100(1-2):39-54
Journal of Inclusion Phenomena and Macrocyclic Chemistry - Pillar[n]arene is one of the most favorited supramolecular materials that possess a special chiral structure. The major property of... 相似文献
9.
V. Pershina J. Anton T. Bastug 《The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics》2007,45(1):87-90
Interaction of superheavy element 112 and its homolog Hg
with inert and gold surfaces was studied on the basis of atomic
and molecular fully-relativistic (4-component) DFT electronic
structure calculations. Performance of additional non-relativistic
calculations allowed one to demonstrate the role and magnitude of
relativistic effects on adsorption energies and bond distances of
the studied systems. For example, on quartz, element 112 will be
stronger adsorbed than Hg by about 5 kJ/mol (or at 5 degrees
higher temperatures) due to the stronger van der Waals
interaction. This is caused by the relativistically contracted
smallest atomic radius of element 112. Non-relativistically, the
trend would be opposite. On surface of gold, element 112 will be
about 20 kJ/mol weaker adsorbed than Hg (i.e., it will be
deposited at about 100 degrees lower temperatures than Hg). Such a
decrease in ΔHads comes at the account of the weaker
interaction of the relativistically stabilized 7s1/2(112)
orbital with valence orbitals of gold. Still, the relatively large
adsorption energy of element 112 is indicative that it is a
transition metal forming intermetallic compounds with Au and other
metals due to the involvement of the relativistically destabilized
6d orbitals. The influence of relativistic effects on the
adsorption energy depends, however, on the adsorption position. 相似文献
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