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161.
Kłos J 《The Journal of chemical physics》2005,123(2):24308
Dipole polarizability tensor components and quadrupole moments of transition-metal atoms Sc, Ti, V, Ni, and Cu and ions Sc2+ and Ti2+ are computed using finite field complete active space self-consistent field and multireference configuration interaction ab initio methods. Perpendicular components of the dipole polarizability tensor are calculated from equations involving only parallel components of the polarizability tensor and its average value. Mean polarizability and polarizability anisotropy decrease in the Sc-Ni series. Relativistic effects are accounted for with the Douglas-Kroll Hamiltonian. The consequences of the anisotropic properties of these atoms to their interactions with spherically symmetric rare gases are also discussed. 相似文献
162.
Exchange interactions in copper(II) complexes with tridentate Schiff bases: EPR and magnetic studies
Bogusława Jeżowska-Trzebiatowska Julia Jezierska Jerzy Baranowski 《Chemical physics letters》1977,52(3):590-594
The influence of the nature of ligands upon the magnetic and EPR properties was investigated for the series of polynuclear Cu(II) complexes with tridentate Schiff bases. A similar tendency of changes in the |J| and D parameters was found for binuclear Cu(II) complexes with ligands derived from condensation of 3-amino-1-propanol with 2-hydroxyaldehydes and acetylacetone as well as for Cu(II) complexes with condensation products of o-aminophenol and β-diketones. The Cu(II) complex with Schiff base of 1-amino-2-propanol and acetylacetone exhibits ferromagnetic behaviour suggesting tetrameric structure. 相似文献
163.
A method for performing implicit-solvent molecular dynamics simulations at constant pH was applied to a pentapeptide acetyl-Ala-Asp-Ala-Lys-Ala-amide at pH 4. As a reference, molecular dynamics simulations were done for the same peptide with two variants of its fixed protonation patterns expected to dominate at pH 4, i.e., with a protonated and a deprotonated side chain of the Asp residue and the protonated Lys residue in both cases. The dynamic trajectories of the peptide were used to discuss the problem of the significance of the solute-solvent proton exchange phenomena for the dynamics and structural distributions of the polypeptide chain. The Asp-Lys distance was used as a probe of the overall molecular structure of the investigated pentapeptide. To characterize the dynamics, distributions of the "waiting" times for a transition from a "short" distance conformation to a "long" distance conformation were constructed, based on the generated molecular dynamics trajectories. We show that the relaxation time for the transitions, derived from the constant-pH simulations, is very close to the relaxation time characterizing a permanently protonated molecule, although the average protonation probability of the short-distance conformation is close to zero. However, the distribution of the Asp-Lys distances obtained from constant-pH simulations cannot be reproduced as a linear combination of the distributions resulting from the simulations with fixed protonation states. 相似文献
164.
D. Sternik P. Staszczuk M. Majdan A. Gładysz-Płaska E. Dąbrowska K. Bigda 《Journal of Thermal Analysis and Calorimetry》2006,86(1):69-75
The paper presents physico-chemical properties
of mixed adsorbents in the clinoptylolite (mordenite)/SiO2
system containing 30, 50, 80 mass% zeolite. Adsorption capacity towards polar
(water, butanol) and non-polar (n-octane)
substances as well as total surface heterogeneity (energetic and geometrical)
were determined. Desorption energy distribution functions as well as fractal
dimensions were also determined and compared with the low-temperature nitrogen
adsorption data. Irregular shapes of the curves q=f(E
d)
as well as large values of volumetric fractal dimensions (D
f~2.6)
revealed heterogeneous properties of the zeolite/SiO2 system surfaces. Addition
of zeolite increases total heterogeneity of the material. 相似文献
165.
166.
167.
Bogusław Zegarliński 《Communications in Mathematical Physics》1984,96(2):195-221
The uniqueness and the global Markov property for the regular Gibbs measure corresponding to the interaction $$U_\Lambda (\varphi ): = \lambda \int\limits_\Lambda {d_2 x\int {d\varrho (\alpha ):e^{\alpha \varphi } :_0 (x)} } $$ [forλ>0,d?(α) a probability measure with support in \(( - 2\sqrt {\pi ,} 2\sqrt \pi )\) ] is proved. 相似文献
168.
169.
Summary Complexes of 2-mercapto-1-methylimidazole (TMZ) with PtII, PdII, RhIII and RuIII of the general formulae Pt(TMZ)2Cl2, Pd(TMZ)4Cl2. Rh(TMZ)Cl3 and Ru(TMZ)Cl3 have been obtained. The thermal stabilities of the compounds were estimated by derivatographic measurements and the electron-donating atom of the measurements and the electron-donating atom of the ligand was identified from the i.r. absorbtion spectra. Lattice constants for the PtII and PdII complexes were estimated from their x-ray powder diffraction patterns. 相似文献
170.
Fastyn P Kornacki W Gierczak T Gawłowski J Niedzielski J 《Journal of chromatography. A》2005,1078(1-2):7-12
The water uptake by carbon molecular sieves (CMS) and graphitized carbons, all of which are used to determine volatile organic compounds in air, was investigated using a direct experimental approach. CMS, e.g. Carboxen 1002, Carboxen 1003 and Anasorb CMS adsorb substantial amounts of water, in the range 400 to 450 mg per gram of adsorbent. Graphitized carbons, e.g. Carbrogaph 5TD and Carbopack X show low water trapping, less than 30 mg g(-1) and Carbopack Y as little as 5 mg g(-1) or less. The water sorption capacity for graphitized carbons is strongly dependent on the relative humidity (RH). The change of RH from 95 to 90% decreases the amount of adsorbed water by more than a factor of 2. Two different water adsorption mechanisms are operative: adsorption on polar centers and micropore volume filling. For graphitized carbons and CMS at low RH, adsorption on polar centers is involved. For CMS, once the threshold value of relative humidity (RHth) is surpassed, micropore volume filling becomes predominant. RHth is 44 +/- 3 and 42 +/- 3% for Carboxen 1002 and 1003, respectively, and 32 +/- 3% for Anasorb CMS. The CMS mass in the trap was found not to affect the mass of retained water under condition of incomplete saturation of adsorbent bed with water. Thus, the restrictions commonly imposed on the CMS mass are not necessary. The dry purging technique is suggested to remove adsorbed water. Carbograph 5TD and Carbopack X require only a few hundred ml of dry air to remove adsorbed water entirely. Water can also be purged out from CMS; however, much larger volumes of dry air are needed. 相似文献