多通道光离化的光电子干涉效应及空间角分布

利用光电子角分布成像光谱技术原理,以钠原子为例利用双光子共振三光子电离方法研究了从钠原子的4D态双能级电离后所产生的光电子角分布的状态.分析、讨论了多通道电离过程中所产生光电子的干涉效应.分析了光电子的空间角分布各部分的物理意义.结果表明该干涉图谱能够清楚地描绘出光电子能量和空间角分布状态.     

配合物Benzene-I2结构的从头算研究

采用分子轨道从头算方法,对苯用6-311+G**基组,对碘分子用相对论的有效核实势(RECP5s25p5),以及用密度函数方法(B3LYP),计算了配合物 Benzene-I2可能构形(7种)的结构,总能量和振动频率.经过筛选,同属Cs点群的两种结构是Benzene-I2的稳定结构.自然键轨道 (NBO)分析表明,配合物Benzene-I 2主要是由于苯环的π电子和碘分子的最低空轨道(LUMO)σ*轨道之间的相互作用形成的.本文还给出了这两种结构的势能曲线,并且用含四项Morse函数和一项C6R-6 的势能函数进行曲线拟合,给出了相应的拟合参数.     

Fermat's principle in General Relativity

We derive Fermat's principle from the causal structure of spacetime, as well as from an appropriate variational principle. We show that the latter leads to a particular Hamilton-Jacobi formalism.     

Final states in Si and GaAs via RF μSR spectroscopy

The ionization of muonium centers in Si and GaAs have been studied using radio frequency (RF) resonant techniques. In Si all three muonic centers are detectable by RF. No evidence was found for delayed Mu and Mu^* states at any temperature. However, our results on the diamagnetic final state (μ _f ⁺ ) show that it is composed of prompt fractions (as seen by conventional μSR) and delayed fractions arising from the ionization of Mu^* and Mu. We observe a full μ _f ⁺ fraction at 317 K when the Mu relaxation rate is above 10 μs⁻¹. GaAs differs from the situation in Si in that we observed only a partial conversion of Mu^* and Mu to a μ⁺ final state up to 310 K in spite of the fact that the transverse field relaxation rates become very high at 150 and 250 K respectively.     

Adapted harmonic coordinates

We obtain the necessary and sufficient conditions that a timelike congruence has to satisfy to admit three independent adapted harmonic coordinates of space, proving in the process that if it does then these coordinates are unique up to a linear transformation with constant coefficients. As a particular example we prove that irrotational pure Born (i.e. not Killing) congruences never admit a system of adapted harmonic coordinates of space.     

Glassy state in 2-amino-2-methyl-1,3 propanediol plastic crystal

Heat capacity measurements between 293 K and 363 K have been carried out in order to elucidate the different states appearing in 2-amino-2-methyl-1,3 propanediol (AMP) plastic crystal. The results allowed one of them to be identified as a glassy crystal. The changes of enthalpy, entropy and Gibbs free energy thermodynamic functions with temperature have been calculated from the experimental heat capacity values.     

Quantum molecular similarity measures (QMSM) as a natural way leading towards a theoretical foundation of quantitative structure-properties relationships (QSPR)

Quantum molecular similarity measures (QMSM) are succinctly described and justified as a tool to obtain ordered patterns within a given set of molecular electronic structures. The nature of QMSM appears also to establish the way leading towards a discrete representation of a given electronic structure, when using a quantum mechanical framework, in the form of somen-dimensional column vector. As a consequence, quantitative structure-properties relationships (QSPR) can be considered, in general, to be coincident with a procedure to obtain the discrete approximate representation vector elements of some unknown operator whose expectation values can be associated with a chosen observed experimental property value.A contribution of the Grup de Química Teorica de Catalunya.     

Thermodynamic and dielectric studies concerning the influence of cylindrical submicrometer confinement on heptyloxycyanobiphenyl

Measurements of the specific heat and the static dielectric permittivity of heptyloxycyanobiphenyl (7OCB) confined to the 0.2 microm diameter parallel cylindrical pores of Anopore membranes in the isotropic phase and nematic mesophase, are presented. A comparison between the bulk and the confined 7OCB in treated and untreated pore wall surfaces using a chemical surfactant (HTBA) is performed. Both the treated and untreated membrane confinements seem to affect the nematic-to-isotropic phase transition by a downshift in transition temperature and some rounding at the specific-heat maximum, in a way similar to that which was earlier published for other liquid crystals confined in the same geometry. The static dielectric measurements clearly point out that untreated membrane confinement is axial, with the nematic director aligned parallel to the pore axis being homeotropic bulklike, i.e., with the nematic director aligned perpendicular to the electrode cell surfaces. After chemical surfactant treatment, the nematic director is constrained in a radial alignment being perpendicular to the pore walls. The dielectric measurements are revealed to be specially sensible to analyze the surface-induced nematic order due to the pore wall. The tricritical nature of the nematic-to-isotropic phase transition in bulk 7OCB as well as in treated and untreated Anopore confined geometries is discussed through both the specific heat and the static dielectric data.