PH,PD分子基态(X3Σ-)的结构与势能函数

本文采用量子力学从头算方法,运用电相关单双耦合CCSD(T)/6-311 G(3df,2pd)和QCISD(T)/6-311 G(3df,2pd)研究了PH、PD分子基态的结构与势能函数,计算出了这些分子的光谱数据(ωe、ωeχe、Be、αe、De),结果与实验光谱数据吻合较好.这表明上述分子基态的势能函数可用经修正的Murrell-Sorbie c6函数来表示.     

MgH分子X2Σ+,A2Π和B2Σ+电子态的势能函数

利用QCISD(T),SAC-CI方法和cc-pVQZ,aug-cc-pVTZ,6-311 G及6-311 G(3df,2pd)基组,对MgH分子的基态X2Σ ,第一简并激发态A2Π和第二激发态B2Σ 的结构进行优化计算.通过对4个基组计算结果进行比较,得出6-311 G(3df,2pd)基组为最优基组.使用6-311 G(3df,2pd)基组和QCISD(T)方法对基态X2Σ ,SAC-CI方法对激发态A2Π和B2Σ 进行单点能扫描计算,然后采用Murrell-Sorbie函数及修正的Murrell-Sorbie C6函数进行拟合,得到了相应电子态的势能函数参数和对应的光谱常数.计算结果表明,用修正的Murrell-Sorbie C6函数计算得到的MgH分子基态和第一简并激发态的光谱常数ωe,ωexe,Be,αe与实验数据吻合很好.表明修正后的Murrell-Sorbie C6函数能更为准确地描述MgH分子的基态和第一激发态的势能函数.     

BeH,BeD,BeT分子基态(X~2Σ~ )的结构与势能函数

采用量子力学从头算方法,运用二次组态相互作用QCISD(T)/aug-cc-pVTZ和电子相关单双耦合簇CCSD(T)/6-311 G(3df,2pd)研究了BeH,BeD,BeT分子基态的结构与势能函数,计算出了这些分子的光谱数据(ωe,ωeχe,Be,αe,De),结果与实验光谱数据吻合较好。这表明上述分子基态的势能函数可用经修正的Murrell-Sorbie c6函数来表示.     

PH，PD分子基态（X^3∑^-）的结构与势能函数

本文采用量子力学从头算方法，运用电相关单双耦合CCSD（T）／6—311＋＋G（3df，2pd）和QCISD（T）／6—311＋＋G（3df，2pd）研究了PH、PD分子基态的结构与势能函数，计算出了这些分子的光谱数据（ωe、ωeχe、Be、αe、De），结果与实验光谱数据吻合较好．这表明上述分子基态的势能函数可用经修正的Murrell-Sorbie＋c6函数来表示．     

用ab initio方法计算NaLi分子基态(X1∑+)的势能函数及光谱常数

运用原子分子群表示方法,首先确定NaLi分子的电子基态(X1∑ ).然后选用6-311 G(3df,2pd)基组优化计算得到NaLi分子基态(X1∑ )的平衡结构和离解能,采用电子相关QCISD(T)方法结合6-311 G(3df,2pd)基组对NaLi分子基态进行单点能扫描计算.最后用单点扫描计算值结合优化计算所得参数去拟合Murrell-Sorbie函数,得到了NaLi分子基态的势能函数.用该势能函数计算的光谱常数与实验结果符合得很好,表明拟合确定的势能函数能精确地描述基态NaLi分子的结构和性质.     

CaH,CaD分子的结构及其基态(X2∑+)

采用量子力学从头算方法,运用二次组态相互作用方法QCISD(T)结合6-311++G(3df,2pd)基组对CaH,CaD分子基态进行了几何结构优化、计算出了它们的光谱数据(ωe、ωeχe、Be、αe、De),结果与实验光谱数据吻合较好,表明上述分子基态的势能函数可用Murrell-Sorbie函数来表示.     

CaH,CaD分子的结构及其基态(X~2∑~ )势能函数的理论研究

采用量子力学从头算方法,运用二次组态相互作用方法QCISD(T)结合6-311 G(3df,2pd)基组对CaH,CaD分子基态进行了几何结构优化、计算出了它们的光谱数据(ωe、ωeχe、Be、αe、De),结果与实验光谱数据吻合较好,表明上述分子基态的势能函数可用Murrell-Sorbie函数来表示.     

XY(H,Li,Na)分子基态的结构与势能函数

运用群论及原子分子反应静力学方法,推导了XY(H,Li,Na)分子基态的电子态及相应的离解极限.并采用密度泛函方法(B3LYP)和二次组态相互作用方法(QCISD)优化计算了XY(H,Li,Na)分子基态的平衡结构、振动频率和离解能.使用QCISD/6-311++G(3df,3pd)方法,对XY(H,Li,Na)分子基态进行了单点能扫描计算,采用最小二乘法拟合Murrell-Sorbie函数得到了相应的势能函数和与该基态相对应的光谱常数(Be,αe,ωe和ωexe),计算结果与实验数据符合得相当好.     

PS(X~2Π_r)基态势能函数与光谱常数研究

根据群论及原子分子反应静力学的有关原理,推导了PS基态分子电子态及其合理的离解极限.采用Gaussian 03软件中的密度泛函理论B3LYP和B3P86结合6-311++G(3df,3pd)、6-311++G、6-311G(3df,3pd)、cc-p VTZ和D95基组,对PS分子基态平衡结构和谐振频率进行了计算.通过比较计算结果,发现B3P86方法结合cc-p VTZ基组计算所得结果与实验值最接近.在该水平下对PS分子的基态进行了单点势能扫描计算,利用正规方程组拟合三参数的Murrell-Sorbie函数和修正的Murrell-Sorbie+C6函数,得到了基态PS分子完整的势能函数与相应的光谱常数ωe、ωexe、Be和αe的值.计算结果表明,利用三参数的Murrell-Sorbie函数计算所得的光谱常数与实验数据吻合得更好.     

CaH，CaD分子的结构及其基态（X^2∑^＋）势能函数的理论研究

采用量子力学从头算方法，运用二次组态相互作用方法QCISD（T）结合6—311＋＋G（3df，2pd）基组对CaH，CaD分子基态进行了几何结构优化、计算出了它们的光谱数据（ωe、ωeχe、Be、αe、De），结果与实验光谱数据吻合较好，表明上述分子基态的势能函数可用Murrell—Sorbie函数来表示．     

Dependence of the Intensity of the Spectral Lines and the Composition of the Sample and the Plasma Parameters of the Unipolar Arc

The investigation was made of the dependence of the intensity of Tl, Ga, Mo, Mg, Mn, Sn, Bi, Ni, Zn, Pt and Au spectral lines and the plasma parameters (temperature T, electron concentration n_e, degree of 6 ionnization α) from concentration of lithium additive.     

Design and analysis of the tunnel connecting the beamcorridor and the spectrum hall of the CSNS

There is a tunnel connecting the beamcorridor and the target station in the spectrum hall in the CSNS project. The length of the tunnel is about 20 m. The shielding design of the tunnel is very significant for the persons working in the spectrum hall because the tunnel is not covered by soil for shielding. In order to reduce the dose rate at the exit of the cable ducts, we use the ISIS construction, which is designed with four turnings, as a reference for the tunnel design. The thickness of the shielding is obtained by a simulation with the Monte Carlo Code FLUKA. The result is compared with the data obtained with Moyer Mode and the reliability of the simulation is proved. This paper provides the basis for the design of the tunnel.     

Design and analysis of the tunnel connecting the beamcorridor and the spectrum hall of the CSNS

There is a tunnel connecting the beamcorridor and the target station in the spectrum hall in the CSNS project.The length of the tunnel is about 20 m.The shielding design of the tunnel is very significant for the persons working in the spectrum hall because the tunnel is not covered ed soil for shielding.In order to reduce the dose rate at the exit of the cable ducts,we use the ISIS construction,which is designed with four turnings,as a reference for the tunnel design.The thickness of the shielding is obtained by a simulationwith the Monte Carlo Code FLUKA.The result is compared with the data obtained with Moyer Mode and the reliability of the simulation is proved.This paper provides the basis for the design of the tunnel.     

最小偏向角法测三棱镜折射率的相图探究

三棱镜折射率的测量是大学物理实验的重要组成部分,对培养学生的基本实验技能、加深对经典光学理论的理解具有重要作用。本文依据几何光学原理探究了最小偏向角法中在有出射光时最小偏向角与三棱镜顶角、折射率所对应的函数关系,建立了有出射光时入射角、折射率、顶角间以及最小偏向角时折射率、顶角、最小偏向角间的相图,阐明了两相图的物理意义。该研究拓展了三棱镜折射率实验的研究思路。     

T and S dualities and the cosmological evolution of the dilaton and the scale factors

Cosmologically stabilizing radion along with the dilaton is one of the major concerns of low energy string theory. One can hope that T and S dualities can provide a plausible answer. In this work we study the impact of S and T duality invariances on dilaton gravity. We have shown various instances where physically interesting models arise as a result of imposing the mentioned invariances. In particular S duality has a very privileged effect, in that the dilaton equations partially decouple from the evolution of the scale factors. This makes it easy to understand the general rules for the stabilization of the dilaton. We also show that certain T duality invariant actions become S duality invariance compatible. That is, they mimic S duality when the extra dimensions stabilize.     

第一讲微波背景辐射的各向异性、偏振及宇宙电离的历史

文章对微波背景辐射的各向异性、偏振及宇宙电离的历史给出了评述性介绍．从大爆炸理论的预言，到观测的发现，到其各向异性及偏振的探测，微波背景辐射(CMB)向人们揭示了丰富的宇宙学信息．文章在对基本理论作了简单介绍后，着重讲述了最新的CMB的观测结果及其物理意义．特别对微波背景各向异性探测器(Wilkinson Microwave Anisotropy Probe，WMAP)的偏振观测及其对宇宙重新电离的限制给出了较详细的叙述．     

Symmetries and the mass ratio of the electron and muon

A model of symmetries and gauge interactions relating the electron and muon is considered. The model is based on the U_L(1)?U_R(1)?R_L?R_R group where U_L(1)?U_R(1) denotes the chiral e-μ rotation and R_L?R_R the chiral reflection of the electron field. The invariance under this group is spontaneously broken by the vacuum expectation values of scalar fields. A zeroth-order vacuum is found for which the zeroth-order electron mass vanishes, while one-loop corrections lead to a finite $\text{m}{}_{\mathrm{<mtext>e</mtext>}}\text{mμ}$ ratio. The decay process μ → e + γ is strictly forbidden in this model.     

Operations and performance of the Matera laser station and estimation of the position of the European stations

Summary Since September 1983, the Matera laser station started regular tracking activities with the geodetic satellites Lageos and Starlette. The Matera station operates in co-ordination with the international network of geodetic laser stations, and participates to the NASA Crustal Dynamics Project and to the MERIT Campaign promoted by IAU. The first part of this paper reports on the operational activities at the station and on the performance of the instrumentation. The second part describes the models adopted for data processing and presents the results obtained through the analysis of the Lageos observations acquired from September '83 to August '84. The preliminary estimates of the geodetic co-ordinates of five European laser stations and of their baselines are given. The activity reported in this paper is performed under the contract of Consiglio Nazionale delle Ricerche-Piano Spaziale Nazionale-to Telespazio for Matera laser station operation and performance analysis.     

Influence of the temperature and duration of the annealing on the lattice structure and growth of the Mg-Al spinel layer

In this paper, MgO film is successfully grown on polycrystalline and monocrystalline alumina substrates using sol-gel method, and polycrystalline and monocrystalline Mg-Al spinels are fabricated by solid state reaction, respectively. The influence of annealing temperature and time on the lattice structure and growth of the formed Mg-Al spinel layer has been investigated. It is indicated that the annealing temperature and time on the as-synthesized polycrystalline Mg-Al spinel has more significant influence than that of single crystal Mg-Al spinel. The thickness of the Mg-Al spinel layer increases with the annealing temperature, both for polycrystalline and for monocrystalline alumina substrates. And the significantly intercrystalline diffusion of Mg²⁺ ions and Al³⁺ ions results in a quicker growth velocity of the Mg-Al spinel layer than that of intracrystalline diffusion.