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91.
For lattices with two kinds of points (black and white), distributed according to a translation-invariant joint probability distribution, we study statistical properties of the sequence of consecutive colors encountered by a random walker moving through the lattice. The probability distribution for the single steps of the walk is considered to be independent of the colors of the points. Several exact results are presented which are valid in any number of dimensions and for arbitrary probability distributions for the coloring of the points and the steps of the walk. They are used to derive a few general properties of random walks on lattices containing traps.Presented at the Symposium on Random Walks, Gaithersburg, MD, June 1982. 相似文献
92.
David W. Schwenke Steven L. Mielke Donald G. Truhlar 《Theoretical chemistry accounts》1991,79(3-4):241-269
Summary We have developed efficient and accurate techniques for the calculation of quantum mechanical reaction probabilities of atom-diatom exchange reactions in the gas phase, and we have optimized a computer code employing these techniques and applied it sucessfully to several systems. In this paper we consider further strategies for improving the algorithm to allow even more demanding applications. In this context, improvement means that equivalent results can be obtained using fewer computational resources (computer time or storage) or that an equivalent expenditure of resources can yield higher accuracy. The new strategies discussed here lead to improvement in both of these areas. Two areas of special focus in the present paper are (i) the finite difference boundary value method used for calculating distorted wave Green's functions and regular solutions for scattering by the distortion potential and (ii) the choice of the distortion potential itself. Among other results included here is the first application of the outgoing wave or scattered wave variational principle to reactive scattering. 相似文献
93.
Weakly bound linear and bent dimers, FH—X (where X = CO, OC, CNH, NCH, N2O and ON2), are investigated using the DFT B3LYP and ab initio MP2 methods with the same basis sets (6–311++G(3df,2pd)). The strengths of the H—C or H—N H‐bonds in dimers FH—CO, FH—CNH, and FH—N2O are compared with those of the H—O or H—N H‐bonds in dimers FH—OC, FH—NCH, and FH—ON2. The results obtained for the H‐bond distances, the elongation effect of the HF bond, the red shift of the HF stretching frequency, and the energy difference between the dimer and the charge transfer reveal that the H‐bonds of the first group of dimers are stronger than those of the second. The Gibbs energies calculated for the six dimer formations indicate that the weakly bound dimers are unstable at room temperature (T = 298 K) (FH—X's → FH + X's, ΔG < 0). 相似文献
94.
HU Rong TIAN Jinping & YIN Yingwu . College of Chemistry & Environment Protection Engineering Southwest University for Nationalities Chengdu China . TH-UNIS Insight Co. Ltd. Beijing China . Key Laboratory of Bioorganic Phosphorus Chemistry & Chemical Biology Ministry of Education Department of Chemistry Tsinghua University Beijing China 《中国科学B辑(英文版)》2006,49(4):351-356
The formation of peptides and then protein by small abiological molecules clusters such as amino acid is a key stage in the origin of life[1]. More and more ex- perimental results showed that phosphate plays an important role in the formation of biomolecules in prebiotic chemical evolution. The principal reservoirs of biochemical energy are phosphates (such as ATP). The peculiar role of phosphates in contemporary life might suggest its essential role in prebiotic energy conversion, syntheses … 相似文献
95.
An investigation has been carried out into the usefulness of the spectral subtraction technique in analyzing the infrared spectra of the clathrates of quinol and of Dianin's compound. Due to the flexibility of the quinol host lattice, it is not advisable to use guest-free -quinol as the reference if the host lattice in the clathrate is considerably distorted, as it is in the CH3CN clathrate. In this case it is advisable to use another clathrate as the reference provided that the spectrum of the new reference does not contain guest bands in the region of interest. The Dianin's compound host lattice is less flexible than that of quinol, and guest-free Dianin's compound can be used as the reference irrespective of the size of the guest molecule. With both clathrates the spectral subtraction technique has revealed guest molecule bands which were previously obscured by host lattice bands.Dedicated to Professor H. M. Powell. 相似文献
96.
97.
为了探寻电流脉冲泄流时,设备的接地是否有效可靠,用FDTD法分析了脉冲泄流时均一土壤、分层土壤及局部改善土壤的电导率对冲击接地阻抗(TGR)的影响。结果表明:大地电导率对冲击接地阻抗的影响很大;对均一土壤,TGR随大地电导率的增大而减小,大地电导率越大,TGR对接地体的埋深越不敏感。对分层土壤,接地体要埋在大地电导率大的土壤层中,且不要靠近交界面;局部改善大地导电性能对降低TGR效果明显,TGR对改善区域的体积非常敏感,而当电导率大于一定值时,大地电导率的再增加,对TGR的影响不明显。 相似文献
98.
Sui-Sun Cheng 《Applicable analysis》2013,92(1-2):105-109
This note is concerned with a novel inequality condition for the existence of ground states of partial difference systems. Our result is potentially applicable to the estimation of eigenvalues of the loaded strings and nets. 相似文献
99.
The accuracy of boundary conditions for computational aeroacoustics is a well‐known challenge, due in part to the necessity of truncating the flow domain and replacing the analytical boundary conditions at infinity with numerical boundary conditions. In particular, the inflow boundary condition involving turbulent velocity or scalar fields is likely to introduce spurious waves into the domain, therefore degrading the flow behavior and deteriorating the physical acoustic waves. In this work, a method to generate low‐noise, divergence‐free, synthetic turbulence for inflow boundary conditions is proposed. It relies on the classical view of turbulence as a superposition of random eddies convected with the mean flow. Within the proposed model, the vector potential and the requirement that the individual eddies must satisfy the linearized momentum equations about the mean flow are used. The model is tested using isolated eddies convected through the inflow boundary and an experimental benchmark data for spatially decaying isotropic turbulence. Copyright © 2013 John Wiley & Sons, Ltd. 相似文献
100.
Difference systems of sets (DSS) are combinatorial configurations that arise in connection with code synchronization. This paper proposes a new method to construct DSSs, which uses known DSSs to partition some of the cosets of Zv relative to subgroup of order k, where v = km is a composite number. As applications, we obtain some new optimal DSSs. 相似文献