拉曼光谱的16种多环芳烃（PAHs）特征振动光谱辨识

借助密度泛函理论中B3LYP/6-311++G(d, p)方法对美国EPA优先控制污染物中的16种多环芳烃(PAHs)：萘、苊烯、苊、芴、菲、蒽、荧蒽、芘、苯并[a]蒽、稠二萘、苯并[b]荧蒽、苯并[k]荧蒽、苯并[a]芘、二苯并(a, h)蒽、二苯并[g, h, i]芘以及茚苯(1, 2, 3-cd)芘进行结构优化,并计算拉曼光谱振动频率和去偏振度,在此基础上辨识多环芳烃的拉曼特征光谱。研究显示,16种PAHs的拉曼振动主要分布在3个频区：200～1 000 cm-1（指纹区）、1 000～1 700和3 000～3 200 cm-1（基团频率区）,3个频区主要振动归属分别为环变形(ring def),碳碳伸缩(CCStr)、碳氢摇摆(CHw)及其耦合振动(CCStrCCw),碳氢伸缩(CHStr)。进一步分析显示,指纹区16种PAHs的去偏振度随苯环变形振动对称性增强而降低,在该频区去偏振度最小的频移处苯环呼吸振动的对称性最强,指纹区的峰强也在此处出现最大值。任意PAHs在指纹区的最强峰之间的波数差较大,在显微拉曼光谱的可分辨范围内,因而利用指纹区的去偏振度和最强峰可将16种PAHs逐一识别。烷烃、烯烃、炔烃、醇类和酚类、脂肪醚、芳基烷基醚、醛类、酮类、羧酸、酯类、胺类、腈类、酰胺类、酸酐、芳烃的振动频率和峰强分布不完全一致,利用PAHs与这几类物质拉曼频率和峰强分布的差异可以逐一排出干扰。     

超短超强激光与稀薄等离子体相互作用背向受激Raman谱特性模拟

 利用LPIC++程序模拟了超短超强脉冲与稀薄等离子体相互作用产生的背向受激Raman谱。结果证明：在极端相对论条件下,背向受激Raman谱不再是通常所指的弱耦合模式,而进入强耦合模式。频谱加宽,并融合在一起;各谱峰之间的频移不再以等离子体波的频率为间隔,而是小于电子等离子体波的频率。模拟了各种条件下的背向散射Raman谱特性,结果显示：随着密度的提高,背向受激Raman谱的强度也将提高,这与理论结果符合得较好。     

基于含时密度泛函理论的对位卤代二苯醚电子跃迁机理

以二苯醚（DE）为参照物,借助Gaussian软件的量子化学计算并结合自然键理论与跃迁密度矩阵平面图对9种对位卤代二苯醚的基态分子活性、紫外光谱及基态-激发态电子跃迁机理进行了对比分析。研究结果表明：处于基态时的DE与4,4’-二氯二苯醚（CDE-15）分别最易发生亲电/核反应,对位卤代基的引入缩小了DE的能级差。随着取代基体积的增大,对位取代二苯醚紫外光谱的最大吸收波长变大,吸收增强。所研究的10种物质有着相似的跃迁机理。     

MEND——-—个计算250 MeV以下中重核数据的程序(英文)

基于球型光学模型、 预平衡发射和Hauser Feshbach统计等理论, 编制了MEND程序（Medium Energy Nuclear Data）, 该程序适用于中重原子核在入射粒子能量低于250 MeV的中低能区的全套核数据计算。对于中子和质子在250 MeV以下诱发的核反应, 其全截面、 反应截面、 弹性散射微分截面、 双微分截面和能谱等理论计算值与相应的实验值基本一致。MEND是计算中低能核反应的基础程序, 在我国已被广泛用于核数据计算及建立中能核数据库Based on the spherical optical model, pre equilibrium statistical theory, and Hauser Feshbach theory, etc., the code MEND (Medium Energy Nuclear Data) is written for calculating the complete set of nuclear data of medium heavy nuclei in medium low energy region (≤250 MeV). For the reactions induced by neutron and proton below 250 MeV, the total cross sections, reaction cross sections, elastic scattering differential cross sections, double differential cross sections and energy spectra, etc. calculated by the code MEND, generally agree with those corresponding experimental data. MEND is a foundational program for nuclear reaction in medium low energy region and is wildely used for nuclear data calculation and establishing ENDF/B6 format files of medium low energy region in China.     

Hypertriton and light nuclei production at Λ-production subthreshold energy in heavy-ion collisions

High-energy heavy-ion collisions produce abundant hyperons and nucleons. A dynamical coalescence model coupled with the ART model is employed to study the production probabilities of light clusters, deuteron (d), triton (t), helion (³He), and hypertriton (_Λ³H) at subthreshold energy of Λ production (≈ 1 GeV per nucleon). We study the dependence on the reaction system size of the coalescence penalty factor per additional nucleon and entropy per nucleon. The Strangeness Population Factor (S₃ / (³He × (Λ/p))) shows an extra suppression of hypertriton comparing to light clusters of the same mass number. This model predicts a hypertriton production cross-section of a few μb in ³⁶Ar+³⁶Ar, ⁴⁰Ca+⁴⁰Ca and ⁵⁶Ni+⁵⁶Ni in 1 A GeV reactions. The production rate is as high as a few hypertritons per million collisions, which shows that the fixed-target heavy-ion collisions at CSR (Lanzhou/China) at Λ subthreshold energy are suitable for breaking new ground in hypernuclear physics.     

Collective expansion and hadronization in high energy heavy ion collision experiments

An overview of research status of soft physics in high energy heavy-ion collision experiments and recent experimental results are presented.     

弱旋湍流火焰合成纳米二氧化钛的机理研究

湍流效应在火焰合成纳米TiO2颗粒工业化规模放大中具有重要影响.本文基于一种内加环形旋流片的弱旋火焰开展了合成TiO2纳米颗粒的实验研究.对于内径12 mm管式燃烧器,加入旋片后火焰贫燃极限大幅度降低16%～33%,火焰高度也从9.0 cm减少到3.0 cm,焰区温度约减少20%～30%.研究表明,弱旋湍流火焰具有流速大、可燃当最比低和温度低的特点,使其相对无旋火焰可以合成粒径较小、烧结程度较低的TiO2纳米颗粒.     

An Accurate Image Simulation Method for High-Order Laue Zone Effects

A completely different formulation for simulation of the high order Laue zone （HOLZ） diffractions is derived. It refers to the new method, i.e. the Taylor series （TS） method. To check the validity and accuracy of the TS method, we take polyvinglidene fluoride （PVDF） crystal as an example to calculate the exit wavefunction by the conventional multi-slice （CMS） method and the TS method. The calculated results show that the TS method is much more accurate than the CMS method and is independent of the slice thicknesses. Moreover, the pure first order Lane zone wavefunction by the TS method can reflect the major potential distribution of the first reciprocal plane.     

激光空间相干合成效果评价方法的研究

根据目标上实际最大光强与理想合成效果下最大光强的比值定义了合成效果因子,用以评价相干合成效果.在此基础上研究了影响相干合成效果的主要因素,并对合成效果因子的传输特性进行了研究.结果表明:阵列紧密程度对合成效果影响不大,在较小的空间占空比下有可能得到较好的合成效果.影响合成效果的主要因素是随机相位差,当随机相位差增大到一定程度时,光束合成其实已经由相干合成过渡到了非相干合成,得不到预期的相干合成效果;随着传输距离的增大,空间占空比对合成效果因子的影响将进一步减小,影响合成效果的主要因素之一是随机相位差.     

Measurements on diproton emission from the break-up channels of ~(23)Al and ~(22)Mg

Two-proton relative momentum distributions from the break-up channels 23Al→p+p+21Na and 22Mg→p+p+20Ne at an energy of 60-70 A MeV have been measured together with two-proton opening angles at the projectile fragment separator beamline (RIPS) in the RIKEN Ring Cyclotron Facility. The results demonstrate the existence of diproton emission component from single-step 2He for highly excited 23Al and 22Mg.