The Monte Carlo(MC) and Embedded-Atoms Method(EAM ) potential were employed to investigate the structures and binding energies of co pper clusters. It is showed that copper cluster tended to stereo construction b u t not planer construction. When n13, copper clusters were formed by incre a sing atoms to icosahedral surface. By analyzing the structures of copper cluste rs, it was found that the Cu_n is stable as being higher symmetry.
The paper discusses quantum search algorithm based on quantum parallelism and superposition state,and gives a computing way according to Grover's search algorithm and probability to search relevant words from a large volumes of unstructured data,and then describes the algorithm to be optimal(comparing with any classical algorithm).
The electronic transmission through the molecular wire, metal/C2H2/metal, is studied using a tight-binding model and the transfer-matrix technique. The electronic transmission coefficient and the change of electronic density of states in the wire are analytically calculated from the scattering matrix with the help of the transfer-matrix. The dependence on the electronic transmission of the energy parameter and the metalmolecule coupling, and molecule site-energy and atom-atom coupling within the molecule are analyzed in detail. Our results show such molecular wire have switching character.
In this paper, the electronic states of the ground state (X()~1Σ~+), the first excited state (A()~1Π) and the third excited state (C()~1S~+) and their dissociation limit of AlH are correctly determined based on group theory and atomic and molecular reaction statics. The energies, equilibrium geometries and harmonic frequencies of the three electronic states of AlH have been calculated using the GSUM(Group Sum of Operators) method of SAC/SAC-CI with the basis sets D95, 6-311g and cc-PTVZ. Comparing the result from the above-mentioned three basis sets, the basis set cc-PVTZ is the best suitable for the energy calculation of AlH. The three potential curves for the three electronic states are further scanned using the SAC/cc-PVTZ method for the ground state and the SAC-CI/cc-PVTZ methods for the excited states, then have a least square fitted to Murrell-Sorbie function. The calculation was gained that the excited energy for the first excited state (A()~Π) is very small.
Based on the relativistic quantum mechanics, the ionization potentials of highly charged gold and uranium ions have been calculated using the general-purpose relativistic atomic structure program (GRASP 2).The average level (AL) model, finite nuclear size, Breit and QED correction all are taken into account, and the obtained results are quite reasonable ,some of them are in agreement with the experiments data or reference data available.
Magnetic nanometer biomaterials have properties of magnetic target, small dimension effect and biocompatibility, which could be used in the field of biomedical engineering. In this paper, the preparation and measuration of magnetic nanometer biomaterials and its applications have been introduced.
The screened hydrogenic model is employed to calculate the oscillator strengths f and core polarization coefficients α of dipole transition in the sodium isoelectronic sequence, the results are agreed with relevant documentation.Some discussions in relations f and α to n and z are also given.
A model complex optical potential rewritten by the conception of bonded atom, which considers the overlapping effect of electron clouds, is firstly employed to calculate the total cross sections for electron scattering from fluoromethanes (CF_4, CF_3H, CF_2H_2 and CFH_3) at 100～5 000 eV by the use of additivity rule at Roothaan-Hartree-Fock level. The qualitative total cross section results are compared with previously published experimental data and semiempirical values and good agreement is obtained. It is shown that the additivity rule along with the complex optical potential model rewritten by the conception of bonded atom can successfully calculate the total cross sections for e-fluoromethane scattering system. At the same time, the relationships between the total cross sections and the charge number of an atom, and between the total cross sections and the structural factor are studied.
Hydrogen plasma has been excited by helicon wave and the intensities of the first three lines of Balmer series have been measured. Electron density T_e derived from two lines method and electron temperature N_e obtained from H_β Stark broadening are also given. The relationships between T_e, N_e as well as the intensities and some variables are simply analysised.
We have gained a general W state of four entangled particles,give different disentanglement conditions of the general W state,and gain a new general W state of two particles.For the general W state of four entangled particles,from one of the state's coefficients α_1,α_2,α_3 to all of them equal to zero,respectively,the general W state has the disentanglements from one to all the particles.And we give a scheme that uses four entangled states of two particles as quantum channels of sending an entangled W state of four particles,ulteriorly,when the quantum channels are the non-maximal entangled states,we give a teleportation scheme of the general W state of the four particles' entanglement.Through constructing a 5×5 diagonal projection transformation matrix,we solve the problem of the recovery of state distortion when using general entanglement channels and not introducing an accessorial state,the diagonal projection transformation matrix U_M is different from the one in the literatures ago,and it is discussed more directly in the article.Because the research of the article is universal,the transformation method about diagonal projection transformation matrix U_M and so on can be directly extended to any possibility teleportation of a general entangled state by means of general entangled channels.
The Raman interacting of two different atoms with two-mode cavity fields is studied. the cavity field spectrum expression of the system with the fields in superposition state is given out. Some numerical results for the fields in coherent states, and squeezed vacuum st ates are presented. The effects of relative coupling constant R=g_2/g_1 on the spe ctrum structure are discussed. It is found that the spectra are influenced sensitively by the initi al field intensity and the photon number distribution.
The Isotopic Effect and Wake Effects of triatomic molecular ions H+3 have been studied by captured and measured the fragments from coulomb explosion of its isotopomer H2D+. The chemical structure of H2D+ has been determined and the result shows an asymmetry configuration for H2D+. It was found that there existed clear isotopic effect and wake effect in the structure of triatomic hydrogen molecular ions. It agreed with other experimental results.
Based on the tensor expression of the fine-structure Hamiltonian for multi-electron atoms and the non-relativistic energy structure theory for atoms with three valence electrons, and with the help of irreducible tensor theory, an analytical method of calculating the spin-other orbit interaction energy in the Rydberg states of lithium-like atoms is established. All the angular integrations and spin summations involved in the problem have been carried out explicitly, the energy is expressed finally as a sum of some radial integrations. The method is applied to (1s~2np)~2P_j states, the spin-other orbit interaction energy and the fine-structure for the states are analyzed concretely.
We introduce middle function and utilize Maple language process to find the traveling wave accurate solutions to all isomerism coupling non-linear Schrdinger equations of tri-helix chain protein movement model of the alpha-helix protein.On the basis of analyzing calculation cases characteristics of traveling wave accurate solutions and characteristics of corresponding function φ_n(ζ) we illustrate movement characteristic of tri-helix chain protein movement model and develop new methods of finding travelling wave accurate solutions to tri-helix chain movement model of critter great molecule.
Using the time-dependent multilevel approach (TDMA), we have calculated the square wave oscillation of the excited Rydberg potassium atoms in the presence of the microwave field, the static electric field and the radio-frequency (rf) field. After changing the frequency, amplitude of the microwave and the static electric field, and replacing the slow radio-frequency (rf) cosine wave with the slow radio-frequency (rf) sawtooth wave, we have also studied the change of the square wave oscillation and got some interesting results, and the theoretic explanation of these results were given.
Based on Relativistic many-body perturbation theory (RMBPT) and screening theory for many-electron atomic system, we put forward a Z-dependent energy correction functions for calculation of ground configuration energies of middle-low Z isoelectronic sequence ions. In present work, we reported the energies of Li and Be-like ions from Z=3 to Z=50 and Z=4 to Z=50, respectively. The energies calculated by introducing the Z-dependent correction functions are in excellent agreement with the available experimental data. These results show itself that the Z-dependent correction function is essential for accurate calculation of ground configuration energies of small atomic system like Li and Be-like sequence ions.
The geometry of TATB molecular system is optimized using density funct ional (DFT/B3LYP) methods at the level of basic set 6-311g**. The stable geometry and the meta-stable geometry formed by the transfer of proton for TATB are found. The electronic energies for the two geometries are calculated. The calculation results are di scussed.
The thermal phenomena of a system containing large number of molecules is produced by the irregular mothion of molecules in the system due to the interaction among the molecules. The system have more higher temperature and more larger volume, its irregular motion have more larger irregularity. We introduce a physical quantity S to reprent the irregularity of this motion. It is evident that S is a function of temperature T and volume V,S(T,V), or the function of energy E and volume V,S(E,V). We may prove in this paper that for a slowly reversible process, the infinitesimal change of energy dE due to the infinitesimal changes of irregularity dS and volume dV have the fallowing relation: dE=TdS-pdV. This is the funcdamental equation of thermo-motion in the reversible process for a molecular system. It is also called the thermodynamic fundamental equation in the classical thermodynamics.
The two-level atom is regarded as a quantum-bit in quantum information. On the basis of reducible density rectangular array theory, quantum pure state and mixed states analysis methods are used. The two-level atoms decoherence properties are studied in the processes with disintegration and transition.
Ab initio electronic structure and plane wave total-energy calculation were performed for fcc structure solid argon to study volume dependences of elastic constants and bulk modulus up to 82 GPa static pressure at 0 K. Norm-conserving pseudopotential was used describe electron-ion interaction. GGA-PBE non-local gradient-corrected exchange-correlation function was used in self-consistent total energy calculations. The calculation results are in good agreement with static pressure experimental data. According to theoretical and experimental data, mechanic properties of rare gas solid can be calculated exactly with reasonable method and computer parameter. There is little different between data of this work and Toshiaki, Which indicates it is little different as norm-conserving or ultra-soft pseudopotential used to describe electron-ion interaction.
