从头算研究3-氨基-1-丙醇的电离能

采用MP2/6-311++G**方法研究了3-氨基-1-丙醇势能面上能量最低的14种构象. 运用B3LYP, MP3和MP4计算了构象的相对能量,结果说明含有分子内OH…N氢键的两种构象最稳定. 电子传播子理论的P3/aug-cc-pVTZ近似方法计算了构象的电离能,与光电子能谱的实验数据符合较好. 运用自然键轨道理论解释了构象间最外价壳层轨道电离能的差异. 结合统计力学原理,计算了不同温度下的构象分布,解释了光电子能谱依赖温度的原因.     

On the stability of vertical constant throughflows for binary mixtures in porous layers

A system modeling fluid motions in horizontal porous layers, uniformly heated from below and salted from above by one salt, is analyzed. The definitely boundedness of solutions (existence of absorbing sets) is proved. Necessary and sufficient conditions ensuring the linear stability of a vertical constant throughflow have been obtained via a new approach. Moreover, conditions guaranteeing the global non-linear asymptotic stability are determined.     

Counting trees using symmetries

We prove a new formula for the generating function of multitype Cayley trees counted according to their degree distribution. Using this formula we recover and extend several enumerative results about trees. In particular, we extend some results by Knuth and by Bousquet-Mélou and Chapuy about embedded trees. We also give a new proof of the multivariate Lagrange inversion formula. Our strategy for counting trees is to exploit symmetries of refined enumeration formulas: proving these symmetries is easy, and once the symmetries are proved the formulas follow effortlessly. We also adapt this strategy to recover an enumeration formula of Goulden and Jackson for cacti counted according to their degree distribution.     

丁酮异构化的势能面分析

用密度泛函理论计算研究了丁酮异构化的势能面. 通过IRC方法确定了丁酮异构化的6个主要反应路径,相应的产物分别为1-丁烯-2-醇、2-丁烯-2-醇、丁醛或1-丁烯-1-醇、丙烯基甲醚、甲基烯丙基醚和乙烯基乙醚. 其中3个路径经过环氧丁烷,表明环氧丁烷是丁酮异构化过程中重要的中间产物. 计算得到的反应物和产物的垂直电离能与现有的实验值吻合得很好. 通过过渡态的相对能量和高能垒的数目比较,认为最可行的丁酮异构化反应路径是丁酮→1-丁烯-2-醇→2-丁烯-2-醇.     

Analysis of Center Wavelength Shift of VCSEL Light in AWG for WDM PON Applications

Center wavelength shift of vertical cavity surface emitting laser light in arrayed waveguide gratings is verified with mathematical and experimental analysis.It is induced by the linearly increasing trend of optical power of vertical cavity surface emitting laser by bias current increase.It is retrieved effectively to the original center wavelength by simple correction method of compensation.This was done for application of vertical cavity surface emitting laser as a light source in optical line terminal of wavelength division multiplexing-passive optical network.     

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根据垂直扫描干涉技术结合样品折射率与密度间的依赖关系,建立了低密度SiO2泡沫微球密度的检测方法,用Lorentz-Lorenz和Gladstone-Dale公式分析了SiO2泡沫微球折射率与密度间的依赖关系。实验结果和测量误差估计表明,利用垂直扫描干涉技术并结合Gladstone-Dale分析方法,可实现对低密度SiO2泡沫微球密度的精密检测,其测量误差好于5%。     

Application of stereological methods to estimate post-mortem brain surface area using 3 T MRI

The Cavalieri and Vertical Sections methods of design based stereology were applied in combination with 3 tesla (i.e. 3 T) Magnetic Resonance Imaging (MRI) to estimate cortical and subcortical volume, area of the pial surface, area of the grey–white matter boundary, and thickness of the cerebral cortex. The material comprises eight human cadaveric cerebri which had been separated into sixteen cerebral hemisphere specimens prior to embedding in agar gel. The results from MRI were compared with corresponding ‘gold standard’ values subsequently obtained by application of the same methodology using physical sectioning of the specimens.     

Calculated ionization energies for a series of sesquiterpenes: comparisons with experimental vertical ionization energies and comments on related structure–activity relationships (SARs)

The energies of the highest-occupied molecular orbitals (HOMOs) are known to be excellent predictors of the reactivities of biogenic hydrocarbons, such as terpenes, with reactive atmospheric oxidants including O₃, OH, and NO₃. Structure–Activity Relationships (SARs) have also been effectively employed in such studies and related to HOMO energies and lowest ionization energies (ionization potentials). This study employs density function theory (DFT), at the B3LYP/6-31G** level, to predict vertical ionization energies (IP_v) for a structurally diverse group of sesquiterpenes, each of which has been reported in air samples collected in the lower troposphere. The availability of published UV photoelectron spectra for nine sesquiterpenes permits comparison of experimental and theoretical vertical ionization energy data. The experimental and theoretical data show a good correlation (average discrepancy ± 0.07 eV). This enables predictions of reactivities for sesquiterpenes whose tropospheric lifetimes may last only a few hours before their transformations into secondary organic aerosols (SOA) close to their emission sources.     

Parameter identification of 1D fractal interpolation functions using bounding volumes

Fractal interpolation functions are very useful in capturing data that exhibit an irregular (non-smooth) structure. Two new methods to identify the vertical scaling factors of such functions are presented. In particular, they minimize the area of the symmetric difference between the bounding volumes of the data points and their transformed images. Comparative results with existing methods are given that establish the proposed ones as attractive alternatives. In general, they outperform existing methods for both low and high compression ratios. Moreover, lower and upper bounds for the vertical scaling factors that are computed by the first method are presented.