氦原子及类氦离子基态的二参数变分法研究

提出了一种计算氦原子及类氦离子基态能量和波函数的二参数变分法,包括试探波函数的设计和基态能量表达式的推导,并用Mathematica 5.0软件的优化计算功能方便快捷地计算出基态能量,将计算结果与实验结果和部分所列文献的结果进行对比.结果表明,本文所得精度较高,变分参数个数较少.同时强调交换对称性和量子态的交缠在双电子原子体系问题中的重要性.     

并五噻吩分子光谱和激发态的密度泛函理论

首次采用密度泛函理论(DFT)中的B3LYP方法,在6-31G(d)水平上对并五噻吩进行了构型优化,并作振动分析,未出现虚频。频率分析得到分子红外光谱和拉曼光谱,同时也得到分子的HOMO-LUMO能隙为3.86eV,所得计算结果与实验值基本符合。利用含时密度泛函理论(TDDFT)计算其激发态,得到振荡强度最大的五个允许跃迁的单激发态,所有激发态光谱均在紫外波段,故在可见光区域分子相对稳定,不易光致分解。对前线分子轨道HOMO和LUMO分析得到,HOMO到LUMO的跃迁是电子从C原子转移到S原子上,C—C原子之间形成离域键,这正是并五噻吩区别于一般有机材料而具有导电性的根本原因。结果表明:相对于并五苯,并五噻吩具有更高的稳定性,同时具有很好的导电性能和发光性能,是新一类有机半导体材料。     

超声喷雾电离源的研制与表征

研制了超声喷雾电离源(SSI)。采用核糖核酸A、溶菌酶等样品和商品化的线性离子阱质谱仪对该电离源进行了表征。实验发现,对于生物大分子,超声喷雾电离质谱(SSI-MS)能够获得与电喷雾质谱(ESI-MS)类似的多电荷离子。但与同等条件下ESI-MS所获得的谱图相比,SSI主要获得低价态的多电荷离子。在此基础上,系统考察了SSI-MS各主要操作参数对不同价态蛋白质多电荷离子信号强度的影响,并提出了SSI离子化的可能机理。结果表明,在喷雾气压3.4~3.6 MPa、喷雾口到质谱入口的距离4~6 mm、离子传输管温度250~300℃、样液流速50~100μL/min、2%~5%甲酸酸性且不含甲醇的条件下,各价态蛋白质离子信号强度及信号分布均达到最优;而离子传输管温度越高,喷雾压力越大或溶剂中甲醇等挥发性成分越高,则越有利于低价态离子的形成。     

奇偶对相干态的维格纳函数和层析图函数

利用纠缠态η〉表象下的维格纳算符,重构了奇偶对相干态的维格纳函数.根据维格纳函数在相空间中随变量ρ和γ的变化规律,讨论了奇偶对相干态的非经典性质和量子干涉效应.研究发现,奇偶对相干态总呈现非经典性质,并且当q取奇数时,奇偶对相干态更容易出现非经典性质.奇偶对相干态的量子干涉效应的显著程度与q取值有关,但对于q的同一取值,奇对相干态的量子干涉效应更为显著.利用纠缠态η〉表象下的维格纳算符Δ1,2(ρ,γ)和纠缠态η,τ1,τ2〉的投影算符之间满足的拉东变换,获得了奇偶对相干态的量子层析图函数.     

Schemes for Probabilistic Teleportation of an Unknown Three-Particle Three-Level Entangled State

In this paper, two schemes for teleporting an unknown three-particle three-level entangled state are proposed. In the first scheme, two partial three-particle three-level entangled states are used as the quantum channels, while in the second scheme, three two-particle three-level non-maximally entangled states are employed as quantum channels. It is shown that the teleportation can be successfully realized with certain probability, for both two schemes, if a receiver adopts some appropriate unitary transformations. It is shown also that the successful probabilities of these two schemes are different.     

Teleportation of Multipartite State via W State

A scheme of teleporting a multi-particle state via W state is presented. The W class states serve as quantum channels. After the sender operates both Von Neumann measurements and Bell-state measurements and then inform the receiver her results, the receiver can reconstruct the original state by corresponding unitary transformation. The probability of successful teleportation is also obtained. Special example of four-particle state is discussed in detail.     

Study Hankel Transforms and Properties of Bessel Function via Entangled State Representation Transformation in Quantum Mechanics

In Phys. Lett. A 313 (2003) 343 we have found that the self-reciprocal Hankel transformation (HT) is embodied in quantum mechanics by a transform between two entangled state representations of continuum variables. In this work we study Hankel transforms and properties of Bessel function via entangled state representations' transformation in quantum mechanics.     

Volume Effect of Bound States in Quark-Gluon Plasma

Bound states, such as qq and q(q), may exist in quark-gluon plasma. As the system is at high density,the volume of the bound states may evoke a reduction in the phase space. We introduce an extended bag model to investigate qualitatively the volume effect on the properties of the system. We find a limit temperature where the bound states start to be completely melted.     

大功率固态调制器的仿真研究

 设计了大功率固态调制器的新型固态脉冲开关模块。通过分析电力电子仿真软件Saber中绝缘栅双极晶体管(IGBT)物理模型的概念和等效电路,结合实验数据建立了IXDH20N120型IGBT的模型,研究了Saber环境下,不同参数条件和拓扑结构对调制器电路输出特性的影响。仿真结果表明：动态均压网络在有效地保护开关的同时,可以减少IGBT的开关损耗;电路中器件离散性与系统分布参数会造成调制器输出波形质量下降,效率降低。并对调制器在负载打火情况下,因严重不均流而损坏器件故障的机理作了分析,实验证明仿真结果和分析与实际相符。     

Millimeter-Wave Spectroscopy of Methylfuran Isomers: Local vs. Global Treatments of the Internal Rotation

Methylfurans are methylated aromatic heterocyclic volatile organic compounds and primary or secondary pollutants in the atmosphere due to their capability to form secondary organic aerosols in presence of atmospheric oxidants. There is therefore a significant interest to monitor these molecules in the gas phase. High resolution spectroscopic studies of methylated furan compounds are generally limited to pure rotational spectroscopy in the vibrational ground state. This lack of results might be explained by the difficulties arisen from the internal rotation of the methyl group inducing non-trivial patterns in the rotational spectra. In this study, we discuss the benefits to assign the mm-wave rotational-torsional spectra of methylfuran with the global approach of the BELGI-Cs code compared to local approaches such as XIAM and ERHAM. The global approach reproduces the observed rotational lines of 2-methylfuran and 3-methylfuran in the mm-wave region at the experimental accuracy for the ground vt=0 and the first torsional vt=1 states with a unique set of molecular parameters. In addition, the V3 and V6 parameters describing the internal rotation potential barrier may be determined with a high degree of accuracy with the global approach. Finally, a discussion with other heterocyclic compounds enables the study of the influence of the electronic environment on the hindered rotation of the methyl group.