直接键连原子间的NMR偶合常数的自然杂化轨道研究V.~(13)C-~(13)C和~(13)C-~(31)P核自旋偶合常数~1J_(CC)和~1J_(CP)

在前文工作的基础上，结合ＭＮＤＯ／ＥＨＭＯ分子轨道方法和自然杂化轨道方法，具体计算了ＣＣ键和ＣＰ键的核自旋偶合常数．计算结果表明，１ＪＣＣ和１ＪＣＰ主要由成键原子的轨道杂化作用和键极性这两种结构因素所决定．为从简单价键理论角度解释和计算１ＪＣＣ和１ＪＣＰ值提供了简便直观的方法．     

Exact solution of Maxwell's equations for optical interactions with a macroscopic random medium

We report what we believe to be the first rigorous numerical solution of the two-dimensional Maxwell equations for optical propagation within, and scattering by, a random medium of macroscopic dimensions. Our solution is based on the pseudospectral time-domain technique, which provides essentially exact results for electromagnetic field spatial modes sampled at the Nyquist rate or better. The results point toward the emerging feasibility of direct, exact Maxwell equations modeling of light propagation through many millimeters of biological tissues. More generally, our results have a wider implication: Namely, the study of electromagnetic wave propagation within random media is moving toward exact rather than approximate solutions of Maxwell's equations.     

Measurement of the total active 8B solar neutrino flux at the Sudbury Neutrino Observatory with enhanced neutral current sensitivity

The Sudbury Neutrino Observatory has precisely determined the total active (nu(x)) 8B solar neutrino flux without assumptions about the energy dependence of the nu(e) survival probability. The measurements were made with dissolved NaCl in heavy water to enhance the sensitivity and signature for neutral-current interactions. The flux is found to be 5.21 +/- 0.27(stat)+/-0.38(syst) x 10(6) cm(-2) s(-1), in agreement with previous measurements and standard solar models. A global analysis of these and other solar and reactor neutrino results yields Deltam(2)=7.1(+1.2)(-0.6) x 10(-5) eV(2) and theta=32.5(+2.4)(-2.3) degrees. Maximal mixing is rejected at the equivalent of 5.4 standard deviations.     

Properties of C60 polymerized under high pressure and temperature

60 polymers. Pure and mixed phase polymeric samples were synthesized by simultaneously subjecting microcrystalline C₆₀ powder or pellets to various pressures () and temperatures (). The optical spectra of the orthorhombic, tetragonal, and rhombohedral C₆₀ polymer phases are observed to be quite distinct and rich. These spectra exhibit numerous lines and an overall downshift in frequency relative to C₆₀ is observed, consistent with a loss of double bonds from the fullerene cage. The LDMS spectra of a sample synthesized at under hydrostatic conditions and , exhibited a succession of clear peaks at mass numbers corresponding to , similar to the LDMS data on the C₆₀ photopolymer. This is taken as further evidence for interfullerene bonds in these high-pressure polymers. The XRD pattern of this sample indicates the presence of a strong texture in the sample. Received: 14 November 1996/Accepted: 8 January 1997     

Logarithmic Fermi-liquid breakdown in NbFe2

The d-electron low temperature magnet NbFe2 is poised near the threshold of magnetism at ambient pressure, and can be tuned across the associated quantum critical point by adjusting the precise stoichiometry within the Nb1-yFe2+y homogeneity range. In a nearly critical single crystal (y= -0.01), we observe a T3/2 power-law dependence of the resistivity rho on temperature T and a logarithmic temperature dependence of the Sommerfeld coefficient gamma=C/T of the specific heat capacity C over nearly 2 orders of magnitude in temperature, extending down to 0.1 K.     

White matter maturation in the brains of Long Evans shaker myelin mutant rats by ex-vivo QSI and DTI

The brains of Long Evans shaker (les) rats, a model of dysmyelination, and their age- matched controls were studied by ex-vivo q-space diffusion imaging (QSI) and diffusion tensor imaging (DTI). The QSI and DTI indices were computed from the same acquisition. The les and the control brains were studied at different stages of maturation and disease progression. The mean displacement, the probability for zero displacement and kurtosis were computed from QSI data while the fractional anisotropy (FA) and the eigenvalues were computed from DTI. It was found that all QSI indices detect the les pathology, at all stages of maturation, while only some of the DTI indices could detect the les pathology. The QSI mean displacement was larger in the les group as compared with their age-matched controls while the probability for zero displacement and the kurtosis were both lower all indicating higher degree of restriction in the control brains. Since all the DTI eigenvalues were higher in the les brains as compared to controls, the less efficient DTI measure for discerning the les pathology was found to be the FA. Clearly, the most sensitive DTI parameter to the les pathology is λ₃, i.e. the minimal diffusivity. Since the QSI and DTI data were obtained from the same acquisition, despite the somewhat higher SNR of the QSI data compared to the DTI data, it seems that the higher diagnostic capacity of the QSI data in this experimental model of dysmyelination, originates mainly from the higher diffusing weighting of the QSI data.     

Temporal breakdown and Borel resummation in the complex Langevin method

We reexamine the Parisi–Klauder conjecture for complex e^iθ/2?⁴$e^{i\theta /2}{?}^4$ measures with a Wick rotation angle 0≤θ/2≤π/2$0\le \theta /2\le \pi /2$ interpolating between Euclidean signature and Lorentzian signature. Our main result is that the asymptotics for short stochastic times t$t$ encapsulates information also about the equilibrium aspects. The moments evaluated with the complex measure and with the real measure defined by the stochastic Langevin equation have the same t→0$t\to 0$ asymptotic expansion which is shown to be Borel summable. The Borel transform correctly reproduces the time dependent moments of the complex measure for all t$t$, including their t→∞$t\to \infty$ equilibrium values. On the other hand the results of a direct numerical simulation of the Langevin moments are found to disagree from the ‘correct’ result for t$t$ larger than a finite t_c$t_c$. The breakdown time t_c$t_c$ increases powerlike for decreasing strength of the noise’s imaginary part but cannot be excluded to be finite for purely real noise. To ascertain the discrepancy we also compute the real equilibrium distribution for complex noise explicitly and verify that its moments differ from those obtained with the complex measure.     

Thermo-optically tunable silicon photonic crystal light modulator

We designed, fabricated, and characterized a thermo-optically tunable compact (10 μm × 10 μm) silicon photonic crystal (PhC) light modulator that operates at around 1.55 μm for TE polarization. The operational principle of the device is the modulation of the cutoff frequency in a silicon-based line defect PhC. The cutoff frequency is shifted because of the thermo-optic tuning of the silicon refractive index, which is realized by localized heating on the PhC. The modulator is formed by a triangular lattice array of cylindrical air holes on a silicon-on-insulator wafer. Optical characterization was carried out, and the result clearly showed thermo-optic tuning of the cutoff frequency at around 1.55 μm.