1,119 research outputs found
Overtones of the SiβH StretchingβBending Polyad in SiHD<sub>3</sub>: Internal Coordinate Force Field, ab initio Dipole Moment Surfaces, and Band Intensities
Overtones of the SiβH stretchingβbending polyad of the SiHD3 molecule are studied using an internal coordinate force field model. The potential parameters are optimized by fitting to the experimental band centers. The Fermi resonance between the SiβH stretching and bending motions is insignificant due to cancellation of the contributions from kinetic and potential terms. This suggests a slow redistribution of vibrational energy between these two degrees of freedom and induces local mode character of respective vibrations. Band intensities are calculated by using ab initio one- and three-dimensional dipole moment surfaces (DMS). These agree reasonably well with the observations. The successful reproduction of relative intensities between the (n1 β 1)Κ1 + 2Κ5 stretchingβbending combination bands and the n1Κ1 stretching bands establishes the importance of the bending motion in the multidimensional DMS for intensity investigations
Millimeter-Wave Spectra, ab Initio Calculations, and Structures of Fluorophosphane and Chlorophosphane
The structures of fluorophosphane, PH2F, and chlorophosphane, PH2Cl, have been calculated ab initio at the SCF, MP2, CCSD, and CCSD(T) levels using a quadruple ΞΆ polarized basis set. Equilibrium and ground state rotational constants as well as centrifugal distortion constants have been predicted for several isotopomers of PH2F and PH2Cl. Theoretical CCSD(T) geometries were also determined for the series of PHnX3-n (X = F, Cl; n = 0β3) molecules using a triple ΞΆ polarized basis set. The millimeter-wave spectra of the short-lived molecules PH2F, PH2Cl, and their perdeuterated species were measured in the frequency range 100β470 GHz. For PH2F and PH2Cl, accurate ground state parameters have been obtained by a combined fit of the millimeter-wave data and the infrared ground state combination differences. The ro, rz, and re structures of PH2F and PH2Cl, as well as PH3, PCl3, and PHF2 have been determined. The experimental results are found in excellent agreement with their ab initio predictions
Reconciling the interests of the economic diversification participants in a single-industry town
Π Π°ΡΡΠΌΠ°ΡΡΠΈΠ²Π°ΡΡΡΡ ΠΏΡΠΎΠ±Π»Π΅ΠΌΡ ΡΠΎΠ³Π»Π°ΡΠΎΠ²Π°Π½ΠΈΡ ΠΈΠ½ΡΠ΅ΡΠ΅ΡΠΎΠ² ΡΡΠ°ΡΡΠ½ΠΈΠΊΠΎΠ² ΠΏΡΠΎΡΠ΅ΡΡΠ° Π΄ΠΈΠ²Π΅ΡΡΠΈΡΠΈΠΊΠ°ΡΠΈΠΈ ΡΠΊΠΎΠ½ΠΎΠΌΠΈΠΊΠΈ ΠΌΠΎΠ½ΠΎΠ³ΠΎΡΠΎΠ΄Π° Π² ΠΏΡΠΎΡΠ΅ΡΡΠ΅ ΡΠΏΡΠ°Π²Π»Π΅Π½ΠΈΡ ΡΠ°Π·Π²ΠΈΡΠΈΠ΅ΠΌ ΠΌΠΎΠ½ΠΎΠ³ΠΎΡΠΎΠ΄Π° Π½Π° ΠΎΡΠ½ΠΎΠ²Π΅ ΡΠ΅Π°Π»ΠΈΠ·Π°ΡΠΈΠΈ ΡΡΡΠ°ΡΠ΅Π³ΠΈΠΈ Π΄ΠΈΠ²Π΅ΡΡΠΈΡΠΈΠΊΠ°ΡΠΈΠΈ. Π¦Π΅Π»ΡΡ ΠΈΡΡΠ»Π΅Π΄ΠΎΠ²Π°Π½ΠΈΡ ΡΠ²Π»ΡΠ΅ΡΡΡ ΡΠ°Π·ΡΠ°Π±ΠΎΡΠΊΠ° ΠΈΠ½ΡΡΡΡΠΌΠ΅Π½ΡΠΎΠ² Π³Π°ΡΠΌΠΎΠ½ΠΈΠ·Π°ΡΠΈΠΈ ΠΈΠ½ΡΠ΅ΡΠ΅ΡΠΎΠ² ΡΡΠ°ΡΡΠ½ΠΈΠΊΠΎΠ² ΠΏΡΠΎΡΠ΅ΡΡΠ° Π΄ΠΈΠ²Π΅ΡΡΠΈΡΠΈΠΊΠ°ΡΠΈΠΈ ΡΠΊΠΎΠ½ΠΎΠΌΠΈΠΊΠΈ ΠΌΠΎΠ½ΠΎΠ³ΠΎΡΠΎΠ΄Π° Π½Π° ΠΎΡΠ½ΠΎΠ²Π΅ ΡΠ°Π·ΡΠ°Π±ΠΎΡΠΊΠΈ ΠΌΠΎΠ΄Π΅Π»ΠΈ ΠΏΠΎΠ»Π½ΠΎΠ³ΠΎ ΡΠΎΠ³Π»Π°ΡΠΎΠ²Π°Π½ΠΈΡ ΠΈΠ½ΡΠ΅ΡΠ΅ΡΠΎΠ² ΠΈ ΡΠΎΠΏΠΎΡΡΠ°Π²Π»Π΅Π½ΠΈΡ Π΅Π΅ Ρ ΠΌΠΎΠ΄Π΅Π»ΡΡ ΠΎΡΠ΄Π΅Π»ΡΠ½ΠΎ Π²Π·ΡΡΠΎΠ³ΠΎ ΠΌΠΎΠ½ΠΎΠ³ΠΎΡΠΎΠ΄Π°. ΠΠ΅ΡΠΎΠ΄Ρ ΠΈΡΡΠ»Π΅Π΄ΠΎΠ²Π°Π½ΠΈΡ: ΡΠΈΡΡΠ΅ΠΌΠ½ΡΠΉ ΠΏΠΎΠ΄Ρ
ΠΎΠ΄, Π°Π½Π°Π»ΠΈΠ· ΠΈ ΡΠΈΠ½ΡΠ΅Π·, ΠΏΠΎΡΡΡΠΎΠ΅Π½ΠΈΠ΅ ΠΌΠ½ΠΎΠΆΠ΅ΡΡΠ² ΡΠΎΠ³Π»Π°ΡΠΎΠ²Π°Π½ΠΈΡ ΠΈΠ½ΡΠ΅ΡΠ΅ΡΠΎΠ² Ρ ΠΏΡΠΈΠΌΠ΅Π½Π΅Π½ΠΈΠ΅ΠΌ Π΄ΠΈΠ°Π³ΡΠ°ΠΌΠΌΡ ΠΠΉΠ»Π΅ΡΠ°-ΠΠ΅Π½Π½Π°, ΠΌΠ΅ΡΠΎΠ΄Ρ ΠΊΠΎΠΌΠ±ΠΈΠ½Π°ΡΠΎΡΠΈΠΊΠΈ, ΠΏΠΎΡΡΡΠΎΠ΅Π½ΠΈΠ΅ ΡΠΊΠΎΠ½ΠΎΠΌΠΈΡΠ΅ΡΠΊΠΈΡ
ΠΏΠΎΠΊΠ°Π·Π°ΡΠ΅Π»Π΅ΠΉ ΠΈ ΡΡΠ΄ΠΎΠ² Π΄ΠΈΠ½Π°ΠΌΠΈΠΊΠΈ, Π³ΡΠ°ΡΠΈΡΠ΅ΡΠΊΠΈΠΉ ΠΌΠ΅ΡΠΎΠ΄ ΠΏΡΠ΅Π΄ΡΡΠ°Π²Π»Π΅Π½ΠΈΡ ΡΠ΅Π·ΡΠ»ΡΡΠ°ΡΠΎΠ² ΠΈ ΠΏΠΎΡΡΡΠΎΠ΅Π½ΠΈΡ ΠΈΠ΅ΡΠ°ΡΡ
ΠΈΠΈ ΡΠΎΠ³Π»Π°ΡΠΎΠ²Π°Π½ΠΈΡ ΠΈΠ½ΡΠ΅ΡΠ΅ΡΠΎΠ². Π Π΅Π·ΡΠ»ΡΡΠ°ΡΡ ΠΈΡΡΠ»Π΅Π΄ΠΎΠ²Π°Π½ΠΈΡ. ΠΡΠ΅Π΄ΡΡΠ°Π²Π»Π΅Π½Π° ΠΌΠΎΠ΄Π΅Π»Ρ ΠΏΠΎΠ»Π½ΠΎΠ³ΠΎ ΡΠΎΠ³Π»Π°ΡΠΎΠ²Π°Π½ΠΈΡ ΠΈΠ½ΡΠ΅ΡΠ΅ΡΠΎΠ² ΡΠ°Π·Π»ΠΈΡΠ½ΡΡ
Π³ΡΡΠΏΠΏ Π»ΠΈΡ, Π² ΠΊΠΎΡΠΎΡΠΎΠΉ ΠΎΡΡΠ°ΠΆΠ΅Π½Ρ ΡΡΠ΅ΡΡ Π²ΠΎΠ·ΠΌΠΎΠΆΠ½ΠΎΠ³ΠΎ ΠΏΠ΅ΡΠ΅ΡΠ΅ΡΠ΅Π½ΠΈΡ ΠΈΠ½ΡΠ΅ΡΠ΅ΡΠΎΠ², Π° ΡΠ°ΠΊΠΆΠ΅ ΠΈΠ΅ΡΠ°ΡΡ
ΠΈΡ ΡΠΈΡΠ»Π° ΡΠΎΠ³Π»Π°ΡΡΠ΅ΠΌΡΡ
ΠΈΠ½ΡΠ΅ΡΠ΅ΡΠΎΠ². ΠΡΠ΅Π΄Π»ΠΎΠΆΠ΅Π½Ρ ΠΎΡΠ½ΠΎΠ²Π½ΡΠ΅ Π³ΡΡΠΏΠΏΡ ΡΡΠ°ΡΡΠ½ΠΈΠΊΠΎΠ² ΠΏΡΠΎΡΠ΅ΡΡΠ° Π΄ΠΈΠ²Π΅ΡΡΠΈΡΠΈΠΊΠ°ΡΠΈΠΈ ΠΌΠΎΠ½ΠΎΠ³ΠΎΡΠΎΠ΄Π°, Π° ΡΠ°ΠΊΠΆΠ΅ ΡΠ°Π·Π³ΡΠ°Π½ΠΈΡΠ΅Π½ΠΎ ΠΏΠΎΠ½ΡΡΠΈΠ΅ ΡΡΠ°ΡΡΠ½ΠΈΠΊΠ° ΠΈ ΡΠΎΠ»ΠΈ (ΡΡΠ½ΠΊΡΠΈΠΈ) ΡΡΠ°ΡΡΠ½ΠΈΠΊΠ° Π² Π΄Π°Π½Π½ΠΎΠΌ ΠΏΡΠΎΡΠ΅ΡΡΠ΅. ΠΠ±ΠΎΡΠ½ΠΎΠ²Π°Π½ΠΎ ΠΈ ΠΎΠΏΡΠ΅Π΄Π΅Π»Π΅Π½ΠΎ ΡΠΈΡΠ»ΠΎ ΠΌΠ½ΠΎΠΆΠ΅ΡΡΠ² Π² Π·Π°Π²ΠΈΡΠΈΠΌΠΎΡΡΠΈ ΠΎΡ ΡΠΈΡΠ»Π° ΡΡΠ°ΡΡΠ½ΠΈΠΊΠΎΠ², ΡΡΠΈ ΠΈΠ½ΡΠ΅ΡΠ΅ΡΡ ΠΎΠ΄Π½ΠΎΠ²ΡΠ΅ΠΌΠ΅Π½Π½ΠΎ ΡΠΎΠ³Π»Π°ΡΡΡΡΡΡ, Π½Π° ΠΏΡΠΈΠΌΠ΅ΡΠ΅ ΠΌΠΎΠ½ΠΎΠ³ΠΎΡΠΎΠ΄Π° ΠΠ°Π»ΡΠ°Π½ ΠΠ΅ΠΌΠ΅ΡΠΎΠ²ΡΠΊΠΎΠΉ ΠΎΠ±Π»Π°ΡΡΠΈ. ΠΠ° ΠΎΡΠ½ΠΎΠ²Π΅ ΠΏΡΠ΅Π΄Π»ΠΎΠΆΠ΅Π½Π½ΠΎΠΉ ΠΌΠΎΠ΄Π΅Π»ΠΈ ΠΏΠΎΡΡΡΠΎΠ΅Π½Π° ΠΌΠΎΠ΄Π΅Π»Ρ ΡΠΎΠ³Π»Π°ΡΠΎΠ²Π°Π½ΠΈΡ ΠΈΠ½ΡΠ΅ΡΠ΅ΡΠΎΠ² Π½Π° ΠΏΡΠΈΠΌΠ΅ΡΠ΅ ΠΌΠΎΠ½ΠΎΠ³ΠΎΡΠΎΠ΄Π° ΠΠ°Π»ΡΠ°Π½Π°. ΠΠΎΠ»ΡΡΠ΅Π½Π½Π°Ρ ΠΌΠΎΠ΄Π΅Π»Ρ ΠΈΠΌΠ΅Π΅Ρ ΡΡΠ°ΠΏΠ΅ΡΠΈΠ΅Π²ΠΈΠ΄Π½ΡΡ ΡΠΎΡΠΌΡ, ΡΡΠΎ ΡΠ²ΠΈΠ΄Π΅ΡΠ΅Π»ΡΡΡΠ²ΡΠ΅Ρ ΠΎ Π΄ΠΎΡΡΠ°ΡΠΎΡΠ½ΠΎ Π½Π΅Π±ΠΎΠ»ΡΡΠΎΠΌ ΡΠΈΡΠ»Π΅ ΠΎΠ±ΡΠΈΡ
ΡΠΎΠ³Π»Π°ΡΡΠ΅ΠΌΡΡ
ΠΈΠ½ΡΠ΅ΡΠ΅ΡΠΎΠ². ΠΠ²ΡΠΎΡ ΠΏΡΠΈΡ
ΠΎΠ΄ΠΈΡ ΠΊ Π²ΡΠ²ΠΎΠ΄Ρ, ΡΡΠΎ Π² ΠΌΠΎΠ½ΠΎΠ³ΠΎΡΠΎΠ΄Π΅ ΡΡΠΎΡΠΌΠΈΡΠΎΠ²Π°Π½ ΡΡΠ΅ΡΠ³ΠΎΠ»ΡΠ½ΠΈΠΊ ΠΈΠ½ΡΠ΅ΡΠ΅ΡΠΎΠ² Β«Π°Π΄ΠΌΠΈΠ½ΠΈΡΡΡΠ°ΡΠΈΡ Π³ΠΎΡΠΎΠ΄Π° - ΠΌΠ°Π»ΡΠΉ Π±ΠΈΠ·Π½Π΅Ρ Π² ΡΠΎΠ»ΠΈ ΠΈΠ½Π²Π΅ΡΡΠΎΡΠ° - Π²ΡΠ·Β», ΠΏΡΠ΅Π΄ΡΡΠ°Π²Π»ΡΡΡΠΈΠΉ ΠΎΡΠ½ΠΎΠ²Ρ Π² ΠΈΠ΅ΡΠ°ΡΡ
ΠΈΠΈ ΡΠΎΠ³Π»Π°ΡΠΎΠ²Π°Π½ΠΈΡ ΠΈΠ½ΡΠ΅ΡΠ΅ΡΠΎΠ² ΠΌΠΎΠ½ΠΎΠ³ΠΎΡΠΎΠ΄Π° ΠΠ°Π»ΡΠ°Π½. Π¦Π΅Π½ΡΡΠ°Π»ΡΠ½ΠΎΠ΅ ΠΏΠΎΠ»ΠΎΠΆΠ΅Π½ΠΈΠ΅ ΠΏΡΠΈ ΡΠΎΠ³Π»Π°ΡΠΎΠ²Π°Π½ΠΈΠΈ ΠΈΠ½ΡΠ΅ΡΠ΅ΡΠΎΠ² Ρ ΠΏΡΠΎΡΠΈΠΌΠΈ ΡΡΠ°ΡΡΠ½ΠΈΠΊΠ°ΠΌΠΈ Π·Π°Π½ΠΈΠΌΠ°Π΅Ρ ΠΈΡΠΊΠ»ΡΡΠΈΡΠ΅Π»ΡΠ½ΠΎ Π°Π΄ΠΌΠΈΠ½ΠΈΡΡΡΠ°ΡΠΈΡ Π³ΠΎΡΠΎΠ΄Π°. ΠΠ° ΠΎΡΠ½ΠΎΠ²Π΅ Π΄Π°Π½Π½ΡΡ
Π²ΡΠ²ΠΎΠ΄ΠΎΠ² Π²Π½Π΅ΡΠ΅Π½Ρ ΠΏΡΠ΅Π΄Π»ΠΎΠΆΠ΅Π½ΠΈΡ ΠΏΠΎ Π½Π°ΠΏΡΠ°Π²Π»Π΅Π½ΠΈΡΠΌ Π΄Π°Π»ΡΠ½Π΅ΠΉΡΠ΅Π³ΠΎ ΡΠΎΠ³Π»Π°ΡΠΎΠ²Π°Π½ΠΈΡ ΠΈΠ½ΡΠ΅ΡΠ΅ΡΠΎΠ² Π½Π° ΠΏΡΠΈΠΌΠ΅ΡΠ΅ ΡΠ°ΡΡΠΌΠ°ΡΡΠΈΠ²Π°Π΅ΠΌΠΎΠ³ΠΎ ΠΌΠΎΠ½ΠΎΠ³ΠΎΡΠΎΠ΄Π°.The article explores the problems of reconciling the interests of single-industry towns, a need that arises from the entire process of industry development management through a diversification strategy. The aim of this study is to develop tools to harmonize the interests of the single-industry towns, based on a model of full harmonization with the model of an individual single-industry town. Methods of the research: system approach, analysis and synthesis, building a set of harmonized interests with the application of the Eulerian-Venn diagram, combinatorics methods, construction of economic indicators and series of dynamics, graphical method of presentation of results and building the hierarchy of interests. Results of the study. The paper introduces the model for fully reconciling the interests of different groups of persons, reflecting the areas of possible intersecting interests and the hierarchy of the number of interests involved. The article proposes the main groups of participants in the diversification process and the differentially concept of participant and the role (function) of the participant in the diversification process. The author justifies and estimates the number of sets depending on the number of participants whose interests are concurrently reconciled in Kaltan case study. The proposed model is used for Kaltan, Kemerovo region case study. The result ing model is of a trapezoidal form, which indicates that there are quite a few common consenting interests. The author concludes that a triangle of interests Β«city administration - small business as investor - universityΒ» is formed. This triangle represents the highest level of harmonization of interests in the hierarchy. The city administration is in central position in reconciling interests with other participants. By the example of the considered single-industry town and based on these findings the suggestion on further harmonization of interests was made
Transport in ZnCoO thin films with stable bound magnetic polarons
Diluted magnetic ZnCoO films with 5 at.% Co have been fabricated by pulsed laser deposition on c-plane sapphire substrates and Schottky and Ohmic contacts have been prepared in top-top configuration. The diode current is significantly reduced after the diode has been subjected to an external magnetic field. In the reverse bias range the corresponding positive magnetoresistance is persistent and amounts to more than 1800% (50 K), 240% (30 K), and 50% (5 K). This huge magnetoresistance can be attributed to the large internal magnetic field in depleted ZnCoO with ferromagnetic exchange between stable bound magnetic polarons
Maximum principle and mutation thresholds for four-letter sequence evolution
A four-state mutation-selection model for the evolution of populations of
DNA-sequences is investigated with particular interest in the phenomenon of
error thresholds. The mutation model considered is the Kimura 3ST mutation
scheme, fitness functions, which determine the selection process, come from the
permutation-invariant class. Error thresholds can be found for various fitness
functions, the phase diagrams are more interesting than for equivalent
two-state models. Results for (small) finite sequence lengths are compared with
those for infinite sequence length, obtained via a maximum principle that is
equivalent to the principle of minimal free energy in physics.Comment: 25 pages, 16 figure
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Increased static dielectric constant in ZnMnO and ZnCoO thin films with bound magnetic polarons
A novel small signal equivalent circuit model is proposed in the inversion regime of metal/(ZnO, ZnMnO, and ZnCoO) semiconductor/Si3N4 insulator/p-Si semiconductor (MSIS) structures to describe the distinctive nonlinear frequency dependent capacitance (C-F) and conductance (G-F) behaviour in the frequency range from 50 Hz to 1 MHz. We modelled the fully depleted ZnO thin films to extract the static dielectric constant (Ξ΅r) of ZnO, ZnMnO, and ZnCoO. The extracted enhancement of static dielectric constant in magnetic n-type conducting ZnCoO (Ξ΅r β₯ 13.0) and ZnMnO (Ξ΅r β₯ 25.8) in comparison to unmagnetic ZnO (Ξ΅r = 8.3β9.3) is related to the electrical polarizability of donor-type bound magnetic polarons (BMP) in the several hundred GHz range (120 GHz for CdMnTe). The formation of donor-BMP is enabled in n-type conducting, magnetic ZnO by the s-d exchange interaction between the electron spin of positively charged oxygen vacancies Vo+ in the BMP center and the electron spins of substitutional Mn2+ and Co2+ ions in ZnMnO and ZnCoO, respectively. The BMP radius scales with the Bohr radius which is proportional to the static dielectric constant. Here we show how BMP overlap can be realized in magnetic n-ZnO by increasing its static dielectric constant and guide researchers in the field of transparent spintronics towards ferromagnetism in magnetic, n-ZnO
Discharges of past flood events based on historical river profiles
International audienceThis paper presents a case study to estimate peak discharges of extreme flood events of Neckar River in south-western Germany during the 19th century. It was carried out within the BMBF research project RIMAX (Risk Management of Extreme Flood Events). The discharge estimations were made for the flood events of 1824 and 1882 based on historical cross profiles. The 1-D model Hydrologic Engineering Centers River Analysis System (HEC-RAS) was applied with different roughness coefficients. The results are compared (i) with contemporary historical calculations and (ii) in the case of a flood event in 1824 with the discharge simulation by the water balance model LARSIM (Large Area Runoff Simulation Model). These calculations are matched by the HEC-RAS simulation based on the standard roughness coefficients
The statistical mechanics of a polygenic characterunder stabilizing selection, mutation and drift
By exploiting an analogy between population genetics and statistical
mechanics, we study the evolution of a polygenic trait under stabilizing
selection, mutation, and genetic drift. This requires us to track only four
macroscopic variables, instead of the distribution of all the allele
frequencies that influence the trait. These macroscopic variables are the
expectations of: the trait mean and its square, the genetic variance, and of a
measure of heterozygosity, and are derived from a generating function that is
in turn derived by maximizing an entropy measure. These four macroscopics are
enough to accurately describe the dynamics of the trait mean and of its genetic
variance (and in principle of any other quantity). Unlike previous approaches
that were based on an infinite series of moments or cumulants, which had to be
truncated arbitrarily, our calculations provide a well-defined approximation
procedure. We apply the framework to abrupt and gradual changes in the optimum,
as well as to changes in the strength of stabilizing selection. Our
approximations are surprisingly accurate, even for systems with as few as 5
loci. We find that when the effects of drift are included, the expected genetic
variance is hardly altered by directional selection, even though it fluctuates
in any particular instance. We also find hysteresis, showing that even after
averaging over the microscopic variables, the macroscopic trajectories retain a
memory of the underlying genetic states.Comment: 35 pages, 8 figure
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