He—HF体系的结构和分析势能函数

利用Ｇｕａｓｓｉａｎ９４程序和ＱＣＩＳＤ／６－３１１＋＋Ｇ方法得到Ｈｅ－ＨＦ和Ｈｅ－ＦＨ两种线性平衡结构,计算出了这两种弱结合分子的结构参数、离解能和二阶力常数。在此基础上,利用多体项展式方法民出Ｈｅ－ＨＦ（Ｘ＾１Σ＾＋）体系的分析势能函数,得到的势能面准确地再现了Ｈｅ－ＨＦ和Ｈｅ－ＦＨ两种线性结构。     

KrFH体系的势能函数与反应动力学研究(Ⅰ)基态KrFH的分析势能函数

使用ａｂｉｎｉｔｉｏ计算ＨＦ／ＬＡＮＬ２ＤＺ方法优化出了基态ＫｒＨＦ为Ｃ∞ｖ结构，而基态ＫｒＦＨ为Ｃｓ结构，同时，计算了平衡几何和离解能，并用ａｂｉｎｉｔｉｏ计算ＭＰ２／ＬＡＮＬ２ＤＺ方法计算了谐性力常数。应用多体项展式法导出了ＫｒＦＨ（Ｘ１Ａ′）体系的分析势能函数，研究了势能面上的主要特征     

KrFH体系的势能函数与反应动力学研究：（Ⅰ）基态KrFH的分析…

使用ａｂｉｎｉｔｉｏＨＥＦ／ＬＡＮＬ２ＤＺ方法优化出了基态ＫｒＨＦ为Ｃ∞ｖ，基态ＫｒＦＨ为Ｃｓ结构，同时，计算了平衡几何和离解能，并用ａｂｉｎｉｔｉｏ计算ＭＰ２／ＬＡＮＬ２ＤＺ方法计算了谐性力学常数。应用多体项展式法导出了ＫｒＦＨ体系的分析势能函数，研究了势能面上的主要特征。     

N2分子X^1Σg^＋,A^3Σu^＋和B^3Пg的势能函数

用文献［１，２，８］介绍的方法推导了Ｎ２分子的基态（Ｘ＾１Σｇ＾＋）的激发态（Ａ＾３Σｕ＾＋和Ｂ＾３Пｇ）的合理离解极限。计算并比较了在６－３１１Ｇ＾＊基集合，ＵＨＦ、ＣＩＤ、ＵＣＩＳＤ和ＱＣＩＳＤ水平下Ｎ２分子上述三个电子态的平衡结构和谐振频率；并用ＱＣＩＳＤ／６－３１１Ｇ＾＊计算了各态的系列单点势能值，由正规方程组拟合Ｍｕｒｒｅｌｌ－Ｓｏｒｂｉｅ函数得到了相应各态的完整势能函数，结果与实验数计     

N_2分子X~1Σ_g~ ,A~3Σ_u~ 和B~3Π_g的势能函数

用文献［１，２，８］介绍的方法推导了Ｎ２分子的基态（Ｘ１Σ＋ｇ）和激发态（Ａ３Σ＋ｕ和Ｂ３Πｇ）的合理离解极限。计算并比较了在６－３１１Ｇ基集合，ＵＨＦ、ＣＩＤ、ＵＣＩＳＤ和ＱＣＩＳＤ水平下Ｎ２分子上述三个电子态的平衡结构和谐振频率；并用ＱＣＩＳＤ／６－３１１Ｇ计算了各态的系列单点势能值，由正规方程组拟合Ｍｕｒｒｅｌ－Ｓｏｒｂｉｅ函数得到了相应各态的完整势能函数，结果与实验数计算值符合得比较好。     

ArCN三原子准分子的研究(Ⅰ)——电子态的量子化学计算

分别采用６－３１Ｇ＊，６－３１Ｇ?＊基组对线性ＡｒＣＮ分子的X²∑⁺，Ａ²∏_i，Ｂ²∑⁺，Ｃ²∏_i，Ｄ²∑⁺和Ｅ²∏_r ６个电子态进行了从头计算法开壳自旋限制Ｈａｒｔｒｅｅ－Ｆｏｃｋ（ＲＯＨＦ）计算。计算结果表明线性ＡｒＣＮ分子的电子态具有典型的准分子结构，从而可以肯定ＣＮ与稀有气体原子Ｒｇ（Ａｒ，Ｋｒ，Ｘｅ）能够形成自由基准分子。对Ｘ²∑⁺，Ａ²∏_i的自旋非限制Ｈａｒｔｒｅｅ－Ｆｏｃｋ（ＵＨＦ）计算证实较大的自旋污染不影响势能曲线的形状。 关键词：     

基态He2Ne^＋分子结构与性质的理论计算

利用Ｇａｕｓｓｉａｎ ９２程序和ＵＨＦ／６－３１Ｇ方法，计算了基诚Ｈｅ２Ｎ３＾＋分子的结构、能量，振动光主、热化学数据与静电参数。得到线型和弯曲的两处平衡结构。     

范德瓦尔斯分子p—C6H4FCH3...Ar外部振动的共振双光子电离光谱

利用单色共振双光子电离光谱技术研究了ｐ－Ｃ６Ｈ４ＦＣＨ３与Ａｒ形成的范德瓦尔斯分子ｐ－Ｃ６Ｈ４ＦＣｈ３．．．Ａｒ电子太跃迁Ｏ带附近的光谱，观察到了许多谱带。分析表明，这些谱带，除来自于甲基ＣＨ３内转动跃迁外，都可以归属为Ａｒ相对于ｐ－Ｃ６Ｈ４ＦＣＨ３的振动跃迁。在用三维谐湃郛波函数一组合作为基和内德－琼斯作用的基础上，借助量子力学方法计算了ｐ－Ｃ６Ｈ４ＦＣＨ３．．．Ａｒ分子中范德瓦斯振动的能级，计     

A Copper Laser with Flowing Ne-HBr Buffer Gas

ＡＣｏｐｐｅｒＬａｓｅｒｗｉｔｈＦｌｏｗｉｎｇＮｅ－ＨＢｒＢｕｆｆｅｒＧａｓ￥ＪＩＹｉｎｇ；ＬＩＡＮＧＰｅｉｈｕｉ；ＳＨＥＮＱｉｍｉｎ；ＺＨＡＮＧＧｕｉｙａｎ；ＬＩＮＦｕｃｈｅｎｇ（ＳｈａｎｇｈａｉＩｎｓｔｉｔｕｔｅｏｆＯｐｔｉｃｓａｎｄＦｉｎｅＭｅ...     

NaS和Na_2S分子结构的从头算研究

使用分子轨道从头算方法，对ＮａＳ和Ｎａ２Ｓ分子的基态几何构型和振动频率进行了理论研究。计算的结果表明，在ＨＦ／６—３１和ＭＰ２／６—３１Ｇ水平上，ＮａＳ分子的平衡键长和振动频率基本上是一致的。对于Ｎａ２Ｓ分子在上述Ｍ种水平上，线性结构是不稳定的，而弯曲结构是稳定的。电子关联作用把优化键角从１６１°（ＨＦ／６—３１Ｇ）降低到１１１°［ＭＰ２（ｆｕ）／６—３１Ｇ］，这个变化可以用电子相关作用降低了Ｎａ—Ｎａ之间的Ｃｏｕｌｏｍｂ排斥来解释。对于ＮａＳ分子理论子言的键长是２．４３。Ｎａ２Ｓ分子理论予言的键长是２．４５，键角是１１１°。     

Self-organization of five species in a cyclic competition game

Cyclic competition game models, particularly the “rock–paper–scissors” model, play important roles in exploring the problem of multi-species coexistence in spatially ecological systems. We propose an extended “rock–paper–scissors” game to model cyclic interactions among five species, and find that two of the five can coexistent when biodiversity disappears, which is different from the “rock–paper–scissors” game. As the number of fingers is five, we named the new model the “fingers” game, where the thumb, forefinger, middle finger, ring finger, and little finger cyclically dominate their subsequent species and are dominated by their former species. We investigate the “fingers” model in two ways: direct simulations and nonlinear partial differential equations. An important finding is that the number of species in a cyclic competition game has an influence on the emergence of biodiversity. To be specific, the “rock–paper–scissors” model is in favor of maintaining biodiversity in comparison with the “fingers” model when the variables (population size, reproduction rate, selection rate, and migration rate) are the same. It is also shown that the mobility and reproduction rate can promote or jeopardize biodiversity.     

Experimental study on downstep in Chinese intonation

Downstep in pitch contour of Chinese Putonghua is examined using subtly designed sentences by controlling tone combinations. The results show both automatic and nonautomatic downstep phenomena exist in Chinese. In non-automatic downstep, low tones compress downwards the pitch range of the following syllables. and the main influence of downstep is on topline. Low tone not only lower the topline behind it, but also raise the high tones before it, the effects are compatible with each other. In automatic downstep, the topline of pitch contour in intonational phrase is presented as a linear downtrend, but it differs among speakers due to the effect of personal stress practice. In comparison with downstep phenomenon in other tone or non-tone languages, the downstep ratio in Chinese is not constant, and the domain of downstep is not limited within the adjacent tones.     

Contrastive analysis on tone between Putonghua and Taiwan Mandarin

The differences of the pitch and duration of Chinese syllables between Putonghua （PTH） and Taiwan Mandarin （TM） were studied. The speech materials to be used are not only isolated syllables, but also sentences. The results reveal that： For the isolated syllables, T1 and T2 in TM are influenced by Minnan dialect, therefore their pitch are lower than those in PTH. T3 is fall-rise in PTH, while it is fall in TM. Moreover, the syllable duration sequence for different tone is T3〉T2〉T1〉T4 in PTH, while it is T1〉T2〉T3〉T4 in TM. For the syllables in sentences, T2 is mid-rise in PTH, while it is mid-level in TM. And the T3 is longer than T4 but shorter than T1 or T2 in PTH, while it is the shortest in TM. Furthermore the effects of prosodic phrase boundary on duration for different tones are almost the same in PTH, but the lengthening part of T1 or T2 is longer than that of T3 or T4 in TM.     

Abelian-Higgs phase of SU(2) QCD and glueball energy

It is shown that SU(2) QCD admits an dual Abelian-Higgs phase, with a Higgs vacuum of a type-Ⅱ superconductor. This is done by using a connection decomposition for the gluon field and the random-direction approximation. Using a bag picture with soft wall, we presented a calculational procedure for the glueball energy based on the recent proof for wall-vortices [Nucl. Phys. B 741(2006)1].     

Signal generation in an isotropic medium in scanning electron acoustic microscope

Based on the research in Ref. [5][Materials Science and Engineering, 1989; A122： 57 63], an improved model of heat source is set up, the different modes of Lamb wave in an isotropic sample generated by a chopped electron beam at frequency f are obtained with integral transform and normal function expansion method, and the output signal of PZT coupled at the back surface of the sample is found out. The generation mechanism of SEAM （Scanning Electron Acoustic Microscopy） signal is discussed. It shows that the SEAM is a near field imaging technique with high spatial resolution and its best lateral spatial resolution is about 2√2α （α is the radius of the focused electron beam）. Some of experimental results of SEAM images are presented in the paper and it shows that the spatial resolution of SEAM is better than 0.5 μm and smaller than the thermal diffusion length of the sample. Therefore the character of near field imaging in SEAM is also proved experimentally.     

High efficiency filtering using two-dimensional photonic crystal coupled cavity structures

Transmission spectra of coupled cavity structures (CCSs) in two-dimensional (2D) photonic crystals (PCs) are investigated using a coupled mode theory, and an optical filter based on CCS is proposed. The performance of the filter is investigated using finite-difference time-domain (FDTD) method, and the results show that within a very short coupling distance of about 3λ, where λ is the wavelength of signal in vacuum, the incident signals with different frequencies are separated into different channels with a contrast ratio of 20 dB. The advantages of this kind of filter are small size and easily tunable operation frequencies.     

Real-time restoration of rotational blurred image using gradient-loading

The key to the restoration of rotational motion blurred image is how to restore the image under a low cost and to correct the irreversibility of the degradation function matrix.Based on the special qualities of degradation function matrix and precise deduction in space-domain, we present a new approach using gradient-loading for restoration of rotational blurred image.By easily adding a gradient operator, the irreversibility of the original matrix is corrected and can be applied for inverse filtering then.Gradientloading is the optimized approach which combines the advantages of both the approaches using constrained least square filtering and traditional diagonal-loading.Compared with the approach using least square filtering, its peak signal-to-noise ratio (PSNR) is improved from 3.18 to 6.46dB, while the computing time is reduced to 1/2-1/3.Experimental results demonstrate the effectiveness, noise-resistibility, robustness, and low complexity of this approach, which make it more suitable for real-time environment.     

All-Optical Logic Device Using Bent Nonlinear Tapered Y-Junction Waveguide Structure

We propose an all-optical logic device made of a bent tapered Y-junction waveguide with a Kerr-type nonlinear interface. It could provide an AND gate, OR gate, and exclusive-OR (XOR) gate. We could obtain different transmission results by adjusting the bending angle. The numerical simulation results show that the device functions as AND, OR, and XOR gates.     

Real-time, continuous-wave terahertz imaging by a pyroelectric camera

Real-time, continuous-wave terahertz (THz) imaging is demonstrated. A 1.89-THz optically-pumped farinfrared laser is used as the illumination source, and a 124 × 124 element room-temperature pyroelectric camera is adopted as the detector. With this setup, THz images through various wrapping materials are shown. The results show that this imaging system has the potential applications in real-time mail and security inspection.