نتایج جستجو برای: partial atomic charge
تعداد نتایج: 453230 فیلتر نتایج به سال:
The notion of formal atomic charges in molecules is probably the most debated issue in quantum chemistry. Although atomic charge can not be rigorously defined in a unique way, conclusive evidence is given here which shows that it provides semiquantitative information about a number of molecular properties in a very simple and transparent way. In particular, the calculations of ESCA chemical shi...
In this study, the geometries of the [SiNinHn]q and [SiCunHn]q clusters, (n = 4,5,6 and q = 0,+1,-1) complexes have been optimized to form complexes with four, five and six planar and nonplanarsubstituents, with negative, neutral or positive atomic charge, using Density FunctionalTheory (DFT) at B3LYP/6-311+G (3df, p) computational level and then their thermodynamicstability were investigated b...
We report generalized gradient approximation ~GGA! cohesive energies for 3d metals. The problem of obtaining atomic reference energies in density-functional theory is considered. The effect of going to nonspherical atomic charge distributions is much larger at the GGA than at the local-density approximation ~LDA! level, but allowing fractional occupations of 3d and 4s shells has negligible effe...
Helium droplets provide the possibility to study phenomena at the very low temperatures at which quantum mechanical effects are more pronounced and fewer quantum states have significant occupation probabilities. Understanding the migration of either positive or negative charges in liquid helium is essential to comprehend charge-induced processes in molecular systems embedded in helium droplets....
Femtosecond time-resolved core-level photoemission spectroscopy with a free-electron laser is used to measure the atomic-site specific charge-order dynamics of the charge-density wave in the Mott insulator 1T-TaS2. After strong photoexcitation, a prompt loss of charge order and subsequent fast equilibration dynamics of the electron-lattice system are observed. On the time scale of electron-phon...
The electronic charge density distribution or the electrostatic atomic potential of a solid or molecule contains information not only on the atomic structure, but also on the electronic properties, such as the nature of the chemical bonds or the degree of ionization of atoms. However, the redistribution of charge due to chemical bonding is small compared with the total charge density, and there...
Temperature and pressure dependence of lattice constants a cubic Strontium Titanate (SrTiO3) has been investigated using the statistical moment method. The at various temperatures is derived in closed analytic form by including anharmonic effects vibrations explicitly. potential with partial charge model Morse function used. numerical high method are good reasonable agreement other theories exp...
سازند پابده در برش دره شهر شامل 260متر شیل، شیل آهکی، مارن و آهک می باشد. مطالعات انجام شده بر روی فرامینیفرهای پلانکتون منجر به شناسایی و ارائه تعداد 12 بیوزون شده است. این بیوزون ها عبارتند از: بیوزون شماره یک: parasubbotina pseudobulloides partial-range zone ، بیوزون شماره دو: subbotina triloculinoides partial-range zone، بیوزون شماره سه: morozovella angulata partial-range zone ، بیوزون شمار...
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