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1.
The stacking parameters, lattice constants, bond lengths, and bulk moduli of pyrophyllite and montmorillonites (MMTs), with alkali and alkali earth metal ions, are investigated using density functional theory with and without dispersion corrections. For pyrophyllite, it is found that the inclusion of the dispersion corrections significantly improves the agreement of the calculated values of the lattice parameters and bulk modulus with the experimental values. For the MMTs, the calculations predict that the interlayer spacing varies approximately linearly with the cation radius. The inclusion of dispersion corrections leads to sizable shifts of the interlayer spacings to shorter values. In Li-MMT, compaction of the interlayer distance triggers migration of the Li ion into the tetrahedral sheet and close coordination with basal oxygen atoms. Analysis of electron density distributions shows that the isomorphic octahedral Al(3+)/Mg(2+) substitution in MMT causes an increase of electron density on the basal oxygen atoms of the tetrahedral sheets. 相似文献
2.
A Gurtu P K Malhotra I S Mittra P M Sood SC Gupta VK Gupta GL Kaul LK Mangotra Y Prakash NK Rao ML Sharma 《Pramana》1974,3(5):311-322
This is a continuation of our earlier investigation (Gurtuet al 1974Phys. Lett. 50 B 391) on multiparticle production in proton-nucleus collisions based on an exposure of emulsion stack to 200 GeV/c beam at the NAL. It is found that the ratioR em = 〈n s〉/〈n ch〉, where 〈n ch〉 is the charged particle multiplicity in pp-collisions, increases slowly from about 1 at 10 GeV/c to 1·6 at 68 GeV/c and attains a constant value of 1·71 ± 0·04 in the region 200 to 8000 GeV/c. Furthermore,R em = 1·71 implies an effectiveA-dependence ofR A =A 0.18,i.e., a very weak dependence. Predictions ofR em on various models are discussed and compared with the emulsion data. Data seem to favour models of hadron-nucleon collisions in which production of particles takes place through adouble step mechanism,e.g., diffractive excitation, hydrodynamical and energy flux cascade as opposed to models which envisage instantaneous production. 相似文献
3.
The eigen frequencies of radial pulsations of neutron stars are calculated in a strong magnetic field. At low densities we
use the magnetic BPS equation of state (EOS) similar to that obtained by Lai and Shapiro while at high densities the EOS obtained
from the relativistic nuclear mean field theory is taken and extended to include strong magnetic field. It is found that magnetized
neutron stars support higher maximum mass whereas the effect of magnetic field on radial stability for observed neutron star
masses is minimal. 相似文献
4.
Munshi G Mustafa Sudhir Raniwala T Awes B Rai RS Bhalerao JG Contreras RV Gavai SK Ghosh P Jaikumar GC Mishra AP Mishra H Mishra B Mohanty J Nayak J-Y Ollitrault SC Phatak L Ramello R Ray PK Sahu AM Srivastava DK Srivastava VK Tiwari 《Pramana》2006,67(5):961-981
This is the report of Heavy Ion Physics and Quark-Gluon Plasma at WHEPP-09 which was part of Working Group-4. Discussion and
work on some aspects of quark-gluon plasma believed to have created in heavy-ion collisions and in early Universe are reported. 相似文献
5.
6.
Ce0.8Eu0.2O2?δ was synthesized by conventional solid state route as well as wet chemical route (i.e. cation complexation, combustion method). The crystallite size obtained for cation complexation and combustion samples is 14 and 19 nm while their surface area is 11.70 and 29.63 m2g?1 respectively. Cation complexation synthesized product lead to formation of agglomerates and hence the sintered sample showed porosity compared to combustion synthesized sample. However, despite high packing density the combustion synthesized sample showed lower grain boundary, total conductivity than cation complexation synthesized product due to the formation of siliceous film at the grain boundary. 相似文献
7.
If the potential V describing the interaction between an excess electron and a ground-state neutral or anionic parent is sufficiently attractive at short range, electron-attached states having positive electron affinities (EAs) can arise. Even if the potential is not attractive enough to produce a bound state, metastable electron-attached states may still occur and have lifetimes long enough to give rise to experimentally detectable signatures. Low-energy metastable states arise when the attractive components of V combine with a longer-range repulsive contribution to produce a barrier behind which the excess electron can be temporarily trapped. These repulsive contributions arise from either the centrifugal potential in the excess electron’s angular kinetic energy or long-range Coulomb repulsion in the case of an anionic parent. When there is no barrier, this kind of low-energy metastable state does not arise, but improper theoretical calculations can lead to erroneous predictions of their existence. Conventional electronic structure methods with, at most, minor modifications are described for properly characterizing metastable states and for avoiding incorrectly predicting the existence of metastable states with negative EAs where no barrier is present. 相似文献
8.
The growth morphology of crystals of zinc tris(thiourea) sulphate (ZTS) is investigated experimentally, and computed using
the Hartman-Perdok approach. Attachment energies of the observed habit faces are calculated for determining their relative
morphological importance. A computer code is developed for carrying out these calculations. A special procedure is adopted
for computing the cohesive energy of a slice of the structure parallel to any rational crystallographic plane. For estimating
the cohesive energies, formal charges on the experimentally determined atomic positions in the molecules of ZTS are calculated
by ab initio molecular-orbital computations, with wave functions obtained by the Hartree-Fock procedure. Fairly good agreement with the
observed crystal morphology is obtained for a model of growth mechanism in which ZTS is assumed to exist in solution sa szinc
tris(thiourea) ions and sulphate ions. 相似文献
9.
The d + d, t + p and h + n relative wavefunctions and their asymptotic normalizations are considered in the framework of the generator coordinate method
(GCM) and compared with ATMS (amalgamation of two-body correlation into multiple scattering processes) method which used the
realistic Reid soft core interaction. The asymptotic normalization of relative wavefunctions provide various coupling constants,
the cluster probability amplitude (the so-called Z
1/2-factor) and matter RMS radii. These wavefunctions are also used to obtain 4He − d − d, 4He − t − p and 4He − h − n vertex functions in the virtual decay of 4He. The extrapolation of vertex functions for negative values of q
2 upto the corresponding poles provide the vertex constants which are comparable with other estimates. It is noticed that in
GCM the coupling constants C
2 for 4He − d − d vertex is less than 2 as has been obtained in the forward dispersion relation technique. 相似文献
10.
Breen KJ DeBlase AF Guasco TL Voora VK Jordan KD Nagata T Johnson MA 《The journal of physical chemistry. A》2012,116(3):903-912
The transition states of a chemical reaction in solution are generally accessed through exchange of thermal energy between the solvent and the reactants. As such, an ensemble of reacting systems approaches the transition state configuration of reactant and surrounding solvent in an incoherent manner that does not lend itself to direct experimental observation. Here we describe how gas-phase cluster chemistry can provide a detailed picture of the microscopic mechanics at play when a network of six water molecules mediates the trapping of a highly reactive "hydrated electron" onto a neutral CO(2) molecule to form a radical anion. The exothermic reaction is triggered from a metastable intermediate by selective excitation of either the reactant CO(2) or the water network, which is evidenced by the evaporative decomposition of the product cluster. Ab initio molecular dynamics simulations of energized CO(2)·(H(2)O)(6)(-) clusters are used to elucidate the nature of the network deformations that mediate intracluster electron capture, thus revealing the detailed solvent fluctuations implicit in the Marcus theory for electron-transfer kinetics in solution. 相似文献