丙烯腈单体自由基反应及光谱分析的研究

采用密度泛函理论对以偶氮二异丁腈为引发剂形成的丙烯腈单体自由基(CH₃)₂(CN)C—CH₂—(CN)CH的终止方式反应机理进行研究。先用B3LYP/6-31G(d)基组对反应物、偶合中间体、过渡态、歧化产物的几何构型进行优化,并计算了各物种经过零点能校正后的总能量,红外频率和电子结构,同时对过渡态结构进行了验证。研究结果表明,反应物先通过自由基的偶合终止方式形成偶合中间体a,再由此经过氢迁移、裂解等机理得到歧化终止产物P[p₁(CH₃)₂(CN)CCHCHCN+p₂(CH₃)₂(CN)C—CH₂—CH₂CN]。双自由基发生偶合和歧化终止反应分别形成偶合中间体a和歧化终止产物P均为放热反应,且偶合产物有着更低的能量。反应过程的速控步骤a→TS→P在常温下的速率常数表示为k(298.15 K)=2.71×10-59。歧化终止反应随着反应温度的升高易于进行,歧化产物所占的比例也增加。通过对反应过程各物种红外谱图的分析,说明自由基在整个终止反应的化学变化,同时分析了HOMO-LUMO电子密度分布的信息,验证丙烯腈双自由基偶合终止方式和各物种结构的准确性。     

Electric-dipole transitions in ^165Er

High-spin states of ^165Er were studied using the ^160Gd（^9Be, 4n）reaction at beam energies of 42 and 45 MeV. The previously known bands based on the ν5/2^-[523] and ν5/2^＋[642] configurations have been extended to high-spin states. Electric-dipole transitions linking these two opposite parity bands were observed. Relatively large B（E1） values have been extracted experimentally and were attributed to octupole softness.     

立方C15b型YbCu_(5-x)In_x(0≤x≤1)中的原子混合价态与价态转移

利用电弧熔炼方法制备了YbCu5-xInx(x=0.2,0.4,0.6,0.8,1)稀土金属相间化合物样品.多晶X射线衍射分析表明样品具有立方C15b型结构,并发现其晶胞参数随In含量的增加而线性增加.利用SQUID技术测量了样品在4.2K和300K之间的磁化强度与温度变化曲线,结果表明YbCu4In在40K附近显示出明显的具有一级相变特征的Yb离子价态转移现象;在150K以上YbCu5-xInx样品显示居里-外斯型(Curie-Weiss)型顺磁行为,Yb离子为局域三价态(Yb3+,4f13,J=7/2,μeff=4.54μB),这和先前报道的文献一致.     

桉树叶提取物对绿豆种子萌芽及幼苗生长的影响

桉树(Eucalypt)为桃金娘科(Myrtaceae)植物蓝桉树,原产于印尼及澳大利亚等地,我国种植桉树也有上百年历史.目前,我国桉树人工种植面积150万公顷,名列世界第3位,仅次于印度和巴西.在海南省目前种植桉树100多万亩,预计到2010年将达到350万亩.     

分子动力学模拟钠硼硅酸盐玻璃电子辐照诱导的结构演化效应

钠硼硅酸盐玻璃作为高放射废物玻璃固化体的候选材料之一,已有大量实验对该类玻璃开展了电子或重离子的辐照效应研究.然而,在理论计算与模拟方面的工作却很少,目前主要集中于重离子的辐照效应,对电子的辐照效应的模拟尚未见报道.本文利用分子动力学工具提出一种新的方法,以实现对电子辐照诱导的玻璃结构演化进行模拟.该方法基于实验中玻璃的结构变化特点,即实验中的拉曼结果已经证实:在大剂量的电子辐照后的玻璃中存在分子氧的事实,由于这些分子氧不会与其他粒子发生相互作用,因而可以通过从体系中逐步地移除一定数量氧原子的方式,以达到模拟大剂量电子辐照的情形,进而得到电子辐照后的玻璃的结构信息.模拟结果显示:随着移除氧原子的数量增加,玻璃中的Si—O—Si平均键角逐渐减小;而且玻璃中的小环数量会因氧的逐渐减少而逐渐增加;玻璃中部分[BO4]结构会转变为[BO3]结构,最终这种转变会达到饱和;大量移除氧之后,玻璃中的钠元素也出现明显的相分离.这些模拟辐照的玻璃结构特性能较好地与实验中的硼硅酸盐玻璃电子辐照诱导的结构变化符合.因此,本文提出的方法有望为通过分子动力学模拟硼硅酸盐玻璃的电子辐照效应提供新思路.     

Properties study of ZnO:Ga crystal on pulsed radiation detections

In this paper, properties on pulsed radiation detections of ZnO：Ga crystal grew by a magnetron sputtering method were studied. The time response to pulsed laser, pulsed hard X rays and single α particles, the energy response to pulsed hard X ray, the scintillation efficiency to γ rays, the response to pulsed proton, and the relations of the light intensity varied with the proton energy were measured and analyzed in detail. Results show that the ZnO：Ga crystal has potential applications in the regime of pulse radiation detection.     

Properties of the β-delayed proton decay of 146Ho

The proton-rich isotope 146Ho was produced via the fusion-evaporation reaction ^92Mo （^58Ni, 3p1n）. The β-delayed proton decay of 146Ho was studied by proton-γ coincidence measurements using a He-jet tape transport system. The γ-transitions in ^145Tb following the proton emissions were observed, and the β-delayed proton branching ratios to the final states in the grand-daughter nucleus ^145Tb were determined. According to the relative branching ratios, the ground-state spin of 146Ho has been proposed and the possible configuration discussed.     

Two quantum oscillators coupled with a planar radio frequency ion trap

In this scheme,two quantum oscillators in a planar radio frequency ion trap are coupled by the trap electrodes.The ions motional states encode the quantum bits (qubits),and a swap gate could be achieved.Under different conditions of the experiments,the intensity of the coupling between two quantum oscillators and the dissipation of the system are calculated.We compute fidelities for a quantum swap gate and discuss experimental issues.     

H_2O对SO_2在CaO表面上吸附的影响理论研究

采用密度泛函理论研究了H_2O对SO_2在CaO(001)表面上吸附的影响。结果表明,以四种形式(-H_2O、-H、-OH和-H-OH)存在的H_2O使SO_2在CaO表面上的吸附构型发生改变。SO_2在不同形式H_2O基团邻位吸附时,-H使S原子的p轨道态密度峰明显左移且吸附能比洁净表面大90 kJ/mol,其余基团表面吸附能无明显变化;SO_2吸附于-OH和-H-OH生成HSO_3基团,吸附能相比于洁净表面较小,可能作为暂态结构;SO_2吸附于-H_2O生成SO_3基团,H_2O断键生成的H基团起主要吸附作用,CaO表面上生成类似Ca(OH)_2的局部结构且吸附能比洁净表面大45 kJ/mol。     

Manipulating the Flipping of Water Dipoles in Carbon Nanotubes

Flipping of water dipoles in carbon nanotubes is of great importance in many physical and biological applications,such as signal amplification,molecular switches and nano-gates.Ahead of these applications,understanding and inhibiting the non-negligible thermal noise is essential.Here,we use molecular dynamics simulations to show that the flipping frequency of water dipoles increases with the rising temperature,and the thermal noise can be suppressed by imposed charges and external uniform electric fields.Furthermore,the water dipoles flip periodically between two equiprobable and stable states under alternating electric fields.These two stable states may be adopted to store 0 and 1 bits for memory storage or molecular computing.