Cl＋CH2ICl反应机理的理论研究

利用从头算方法,对多通道反应体系Cl CH2ICl的反应机理进行了理论研究.在MP2/3-21G(d,p)水平下,优化了反应物、络合物、产物和过渡态的几何构型,并对得到的平衡几何构型进行了简谐振动频率分析.在相同水平下,以过渡态为出发点,通过内禀反应坐标理论计算了反应的最小能量路径.并且在QCISD(T)/MIDIX高水平下进行了单点能量校正.结果表明:反应存在6条可行的反应通道,其中生成ICl和CH2Cl的通道为主反应通道,其他反应通道为次要反应通道.     

第二类P(o)schl-Teller赝自旋对称势场相对论粒子的束缚态

标量势和矢量势之和为零意味着原子核具有严格的赝自旋对称性.作者在赝自旋对称性条件下,求解了第二类P(o)schl-Teller型势中运动粒子的klein-Gorden方程和Dirac方程S波的束缚态解,并给出了相应的束缚态能谱和相对论性波函数.     

209Pb激发态的相对论平均场理论研究

在球形相对论平均场模型下,采用PK1,相互作用,对209Pb基态及激发态进行计算.从核子的半径、价核子的激发能以及中子、质子和最后一个中子的密度分布,得出结论:209Pb在激发态2g7/2可能存在一个中子皮结构,而在激发态3d5/2、4 s1/2和3d3/2可能存在一个中子晕结构.     

Effects of zonal perturbations of sea surface temperature on tropical equilibrium states: A cloud-resolving modeling study

The effects of zonal perturbations of sea surface temperature (SST) on tropical equilibrium states are investigated based on a series of two-dimensional cloud-resolving simulations with imposed zero vertical velocity, constant zonal wind, and a zonal model domain of 768 km. Four experiments with zonal SST perturbations of wavenumbers 1 (C1), 2 (C2), 4 (C3), and 8 (C4) are compared to a control experiment with zonally uniform SST (C0). The 40-day integrations show that the temperatures reach quasi-equilibrium states with distinct differences. C1 and C2 produce warmer equilibrium states whereas C3 and C4 generate colder equilibrium states than C0 does. The heat budgets in the five experiments are analyzed. Compared to C0, less IR cooling over smaller clear-sky regions in C1 and more condensational heating in C2 are responsible for warmer equilibrium states. A reduced condensational heating leads to the cold equilibrium state in C3. The interaction between convective systems in C4 causes a decrease of condensational heating, which accounts for the cold equilibrium state.     

增光子相干态光场与二能级原子相互作用中的含时维格纳函数

利用相互作用表象中增光子相干态光场与二能级原子作用的系统动力学波函数,通过约化密度算符和维格纳函数福克基矢展开技术得到描述光场随时间演化的含时维格纳函数,并用数值模拟分析该维格纳函数随时间演化及随光场振幅变化的特点.模拟结果显示,在随时间演化时,维格纳函数的负值性在单光子过程中不具周期性,在双光子过程中具有周期性;在随光场振幅变化时,维格纳函数的负值性随光场振幅的增强而逐渐减弱,光场的非经典特性逐渐趋近于经典特性.     

[NH3（H2O）n]^-（n=2—4）团簇结构和电子结合方式研究

采用密度泛函理论B3LYP／6—311＋＋g^＊＊方法对[NH3（H2O）n]^-（n=2—4）团簇的结构和频率进行研究,从而得到[NH3（H2O）n]（n=2—4）团簇的基态结构,得到的结构与SubhaPratihar等的研究一致．同时,文章还研究了水氨团簇的电子束缚方式和偶极矩,结果表明,在n=2时,电子束缚方式为表面束缚,而在n=3,4时,既有表面束缚方式,又有内部束缚方式．     

一类叠加相干态的相位概率分布特性

根据Pegg-Barnett 相位定义,计算了一类叠加相干态的相位概率分布函数,并进行了数值模拟. 结果表明,该量子态的相位概率分布受到叠加参数和相位参数的调制.     

Electronic structure, chemical bond and thermal stability of hydrogen absorber Li2MgN2H2

The lowest total energy crystal structure of Li₂MgN₂H₂ was identified by the first principle calculation with RPBE exchange-correlation function. Furthermore, the fine structure parameters of this crystal structure were calculated with PBE and PW91 exchange-correlation function. In a further step, the density of states, electron density, charge density difference on (0 0 1) plane and heat of formation of Li₂MgN₂H₂ hydrogenation were computed with PW91 exchange-correlation function. Consequently, the electronic structures and chemical bonds in this compound were analyzed and discussed, and then the thermodynamic character of Li₂MgN₂H₂ for hydrogen storage was evacuated.     

A universal coherent source for quantum key distribution

We propose a concept of universal coherent source for quantum key distribution. The weak coherent pulse （WCP） and heralded single photon source （HSPS） are the most common photon sources for state-of-art quantum key distribution （QKD）. However, there exists a prominent crossover between the maximal secure distance and the secure key generating rate in short and middle distance if one applies these two sources in a practical decoy state quantum key distribution. It is shown that by combining the heralded pair coherent state （HPCS） photon source and the practical decoy state method together, one can not only strengthen the maximal secure transmission distance, but also improve key generat- ing rate at short and medium distance. Moreover, the advancement in key generating is not confined in the particular protocol utilized and can be easily checked for both BB84 and SARG protocol. Finally, we clearly demonstrate how the HPCS-based decoy method works effectively and feasibly by proposing an efficient HPCS-based ＂1 signal＋2 decoy＂ state method,     

南阳民营企业自主创新能力的现状及其变革

本文通过对南阳市民营企业自主创新能力情况的详实调研,系统论述了近年来南阳市民营企业自主创新能力建设中出现的五个方面发展态势和存在的四大主要问题,并就今后南阳市民营企业自主创新能力建设的变革方向作了研讨。