Investigations with the finite element method on the Cyber 205

We are trying to investigate systematically the application of the finite element method (FEM) for solving the Schrödinger equation. The present paper is devoted to the calculation of vibrational transition probabilities for the collinear reactive system A + BC (i.e. H+H₂ and their isotopes). The calculations are fully two-dimensional and the results are compared with earlier FEM calculations and conventional basis set expansion methods using the the R-matrix or S-matrix propagation.We made extensive analysis of FEM on the vector-computer Cyber 205 and developed a vector code for the efficient use in two dimensions, so that in the near future applications even in three dimensions will be possible.For the hydrogen exchange reactions we investigated the following isotope combinations: (a) H + H₂, b) H + DH, D + HD and H + MuH (symmetric reaction), (c) D + HH, H + DD and Mu + DD (asymmetric reaction). We calculated the transition probabilities for up to five open vibrational channels and found excellent agreement with known exact values.     

Trapping of random walks on the line

Several features of the trapping of random walks on a one-dimensional lattice are analyzed. The results of this investigation are as follows: (1) The correction term to the known asymptotic form for the survival probability ton steps is O(( ₂n)^–1/3), where =–ln(1–c), andc is the trap concentration. (2) The short time form for the survival probability is found to be exp[–a(c)n ^1/2], wherea(c) is given in Eq. (21). (3) The mean-square displacement of a surviving random walker is found to go liken ^2/3for largen. (4) When the distribution of trap-free regions is changed so that very large regions are much rarer than for ideally random trap placement the asymptotic survival probability changes its dependence onn. One such model is studied.     

Allowed transitions in silicon isoelectronic ions

Dipole‐allowed transitions have been studied for the first few members of the Si isoelectronic sequence. Transition energies, oscillator strengths, transition probabilities and quantum defect values have been estimated for the low‐ and high‐lying excited states of s and d symmetries up to the principal quantum number n=7 for these 3p open shell ions from P⁺ to Cr¹⁰⁺. Time‐dependent coupled Hartree–Fock (TDCHF) theory has been utilized to calculate such transition properties. Most of the results for transition energies, oscillator strengths, and transition probabilities for higher excited states are new. The transition energies for low‐lying excited states agree well with experimental data wherever available. © 2001 John Wiley & Sons, Inc. Int J Quantum Chem, 2001     

Comparison of zinc and cadmium plasma parameters produced by laser-ablation

We report the measurement of the zinc and cadmium plasma parameters produced by the fundamental, second, and third harmonics of the neodymium-doped yttrium aluminium garnet laser. The excitation temperature has been determined from the Boltzmann plot method, whereas the electron number density is estimated from the Stark broadened profile of several spectral lines. The temporal evolution of the plasma has also been investigated. Besides, we present experimental relative transition probabilities of the Zn (4s5s ³S₁ → 4s4p ³P_0,1,2) and Cd (5s6s ³S₁ → 5s5p ³P_0,1,2) triplets and compare our data with that listed in the National Institute of Standards and Technology database. The experiments have been performed in air but also in He, Ne and Ar atmosphere to study the effects of ambient gas environment on the emission intensity of the atomic and ionic lines and on the plasma parameters.     

A comparison of electron ionization mass spectra obtained at 70 eV,low electron energies,and with cold EI and their NIST library identification probabilities

Electron ionization (EI) mass spectra of 46 compounds from several different compound classes were measured. Their molecular ion abundances were compared as obtained with 70‐eV EI, with low eV EI (such as 14 eV), and with EI mass spectra of vibrationally cold molecules in supersonic molecular beams (Cold EI). We further compared these mass spectra in their National Institute of Standards and Technology (NIST) library identification probabilities. We found that

1. Low eV EI is not a soft ionization method, and it has little or no influence on the molecular ion relative abundances for large molecules and those with weak or no molecular ions.
2. Low eV EI for compounds with abundant or dominant molecular ions in their 70 eV mass spectra results in the reduction of low mass fragment ions abundances thereby reducing their NIST library identification probabilities thus rarely justifies its use in real‐world applications.
3. Cold EI significantly enhances the relative abundance of the molecular ions particularly for large compounds; yet, it retains the low mass fragment ions; hence, Cold EI mass spectra can be effectively identified by the NIST library.
4. Different standard EI ion sources provide different 70 eV EI mass spectra. Among the Agilent technologies ion sources, the “Extractor” exhibits relatively abundant molecular ions compared with the “Inert” ion source, while the “High efficiency source” (HES) provides mass spectra with depleted molecular ions compared with the “Inert” ion source or NIST library mass spectra.

These conclusions are demonstrated and supported by experimental data in nine figures and two tables.     

Metastable systems driven by colored noise: The stationary state

The influence of the Bardeen-Herring back-jump correlations on the Fermi-Dirac statistics of the one-dimensional nonhomogeneous fermionic lattice gas is studied by the Monte Carlo simulation technique and semianalytically. The resulting distribution is obtained, exhibiting increased population of the lower levels in comparison to the Fermi-Dirac statistics.     

具有局部搜索能力的自适应变异遗传算法

针对函数优化问题，提出一种自适应变异遗传算法来提高局部搜索的能力，弥补简单遗传算法易于早熟收敛的缺陷。最后以De Jong函数为仿真对象，将此算法与其它三种遗传算法进行比较，仿真结果表明此算法对于函数优化问题非常有效，大大加快了算法的收敛速度，并大幅度提高了搜寻到最优解的概率。     

应用于微波电磁场FDTD数值模拟的吸收边界条件

在应用FDTD方法模拟复杂空间中微波电磁场分布时,不仅要考虑入射电磁波的贡献,还要考虑反射电磁波的影响。对于后者,一般常采用吸收边界条件的方法予以处理。针对TEM电磁波的传播特点,推导出了一种新的吸收边界条件的表达式,并利用其对微波法金刚石膜沉积系统沉积室中电磁场的分布进行了数值模拟。     

固体卤化物的抑尘性能

用试验方法分别测定了含ＮａＣｌ，ＣａＣｌ２，ＭｇＣｌ２３种卤化物的粉尘试样在自然环境中昼夜周期吸湿、放湿的行为，并统计分析了试样吸湿率与吸湿剂含量、空气中的温度、湿度等因素之间的关系．其研究结果对卤化物抑制路面、地面和各种散体堆放场等的扬尘具有重要的实际意义．     

树脂吸附法处理对硝基苯酚废水的研究

选用JX-101吸附树脂对硝基苯酚废水进行了处理和回收.研究了树脂种类及吸附流速和脱附剂的类型、浓度、温度等对树脂吸附、脱附性能的影响,并回收对硝基苯酚.