Multireference calculations on low-lying states and the X~3 Π_u -~3 Π_g absorption spectra of indium dimers

Multireference configuration interaction calculations are carried out on 11 Λ-S low-lying electronic states of indium dimers. The states are investigated with spin-orbit pseudopotentials via the state-interacting method, and characterized by fitted spectroscopic constants based on computed potential energy curves. The vibrational structures of the double-potential well 0+g (I) ( 3 Σ g ) state are also analyzed. The experimentally observed absorption spectrum centred at ～ 13000cm-1 is simulated and assigned to X 3 Πu (v=0)-3Πg transition according to the present ab initio calculations on transition energies and dipole moment functions.     

A chronological test of ocean-bottom spreading in the North Atlantic

Fission-track and K-Ar dating of basaltic glass from the Mid-Atlantic Ridge gives results which are consistent with the proposal of ocean-floor spreading. Correlation exists between the magnetic anomaly patterns over the Crest Mountains at 45°N and the age of the outcropping basalts. The observed sequences of ages progressing outward from the Median Valley 11,000, 230,000, 310,000, 750.000, 8,000,000, and 16,000,000 years constitute strong, direct support for the idea of ocean-bottom spreading.     

The transient scattering mechanism of dipole array with reflector

The transient backscattering mechanisms of a dipole array with reflector have been investigated from different aspects： time-domain, frequency-domain, and combined time-frequency domain, using 4 × 8 dipole arrays with reflector as an example. The data of scattering from the arrays under the incidence of Gaussian pulses are obtained by finite differential time domain method. The influences of the array structural parameters, incident wave parameters, and incident angles on the waveforms, spectrum, and time-frequency representations of the backscattered fields of the arrays are analysed and conclusions are drawn. From these characteristics and conclusions, it is possible to deduce the array structure inversely from the backscattered field.     

Atomistic simulation of kink structure on edge dislocation in bcc iron

Based on the general theory of dislocation and kink, we have constructed the three kink models corresponding to the 1/2 （111）{011} and 1/2 （111）{112} edge dislocations （EDs） in bcc Fe using the molecular dynamics method. We found that the geometric structure of a kink depends on the type of ED and the structural energies of the atom sites in the dislocation core region, as well as the geometric symmetry of the dislocation core and the characteristic of the stacking sequence of atomic plane along the dislocation line. The formation energies and widths of the kinks on the 1/2 （111）{011} and 1/2 （111）{112} EDs are calculated, the formation energies are 0.05eV and 0.04eV, and widths are 6.02b and 6.51b, respectively （b is the magnitude of the Burgers vector）. The small formation energies indicate that the formation of kink in the edge dislocation is very easy in bcc Fe.     

Theoretical study of the <Superscript>1,3</Superscript>Σ<Superscript>+</Superscript> states of the NaH molecule in the adiabatic and diabatic representations

Adiabatic and diabatic study for all the states dissociating below the ionic limit [i.e., Na (3s, 3p, 4s, 3d, 4p, 5s, 4d, and 4f) + H (1s)] in ¹Σ⁺ and ³Σ⁺ symmetries are presented. Adiabatic results are also reported for ^1,3Π and ^1,3Δ symmetries. Pseudo-potential, operatorial core-valence correlation, and full valence CI approaches combined with an efficient diabatization procedure are used in these ab initio calculations. Our vibrational-level spacings and spectroscopic constants are in good agreement with the available experimental data for the low-lying states. Diabatic potentials and dipole moments are analyzed, revealing the strong imprint of the ionic state in the ¹Σ⁺ adiabatic states. The hydrogen electron affinity correction was taken into account by the use of the efficient diabatization method. This leads to a better agreement with the available experimental data. Experimental suggestions are also given for the higher excited states based on their unusual behavior.     

Electron Energies, Dipole Electric Moments, and Distribution of the Laurdan Molecule over the Conformation States of Methyl Groups

Using the methods of molecular simulation and HyperChem v.5.0 programs (PM3 method), we carried out calculations of the principal spectroscopic characteristics and of the structure of the laurdan molecule in the ground and the first excited electronic states. The thermal static distribution of molecules over various possible orientations of the plane of methyl groups relative to the plane of the naphthalene bicycle was taken into account. The energies and dipole moments of these electronic states have been calculated as functions of the torsion angle of methyl groups. The existence of an additional mechanism of electronic spectrum broadening is shown; it is associated with thermal mismatch of the equilibrium orientations of the rotational fragment of the molecule and with the dependence of the electron transition frequency on the degree of deviation of the angle from the equilibrium value. The dependence of dipole moments on this angle has been found and calculated. This dependence is the strongest for the ground state. The maximum values of dipole moments in the ground and excited states are 4.0 and 7.6 D.     

Atomistic Simulations of Integranular Fracture in Symmetric-Tilt Grain Boundaries

Fracture experiments on symmetric-tilt grain boundaries in Cu are interpreted using the Peierls-Nabarro continuum model of dislocation nucleation as a starting point. Good agreement is found only when the continuum model is modified according to the results of atomistic simulations. The same experiments are also reproduced by direct Molecular Dynamics simulations of fracture propagation and dislocation emission from a microcrack placed in the interface plane of the symmetric-tilt (221)(221) grain boundary in fcc Cu. Direction-dependent fracture response is observed, namely the microcrack advancing by brittle fracture along the [11 ] direction and being blunted by dislocation emission along the opposite [ 4] direction. Moreover, the simulations allow us to establish important differences with respect to the continuum-model predictions due to the shielding of the stress field at the crack-tip and to the presence of the residual stress at the interface.     

半导体中相干亚毫米波的产生和传播

研究了超短光脉冲在ＧａＡｓ表面激发相干亚毫米波振幅随入射角变化的规律，前后向辐射比值随入射角度变化的规律，实验测量了ＧａＡｓ表面镀上极薄金属薄膜后产生的相干亚毫米波振幅对薄膜厚度的依赖关系，利用光生载子偶极辐射的理论模型成功地解释了实验得到的角度依赖关系和相干亚毫米波的偏振特性。     

Modelling of discontinuities through dipole distribution

An indirect boundary element method using dipole distribution is employed in order to model discontinuities inside the flow region. The problem of flow under a dam is treated with a sheet-pile in its foundation. The discontinuity across the sheet-pile is demonstrated, a general boundary element procedure for a mixed problem is outlined and the coefficients of the linear system are given in analytical form. Very good agreement with existing analytical results is obtained.