Finite perturbation theory-density functional theory calculation of the spin-dipolar contribution to NMR spin-spin coupling constants

In this work an implementation of the FPT-DFT approach for calculating the spin-dipolar contribution to NMR spin-spin coupling constants is presented. This method was tested in a set of small molecules, giving results in excellent agreement when comparing them with values taken from the literature, which were obtained with state-of-the-art calculations. To obtain an insight into the relative importance of the spin-dipolar contribution in unsaturated compounds, calculations of J(F,C), J(F,F) and J(F,H) couplings in 1,2-, 1,3-, and 1,4-difluorobenzenes were performed. An important spin-dipolar contribution to ³ J(F, F) and ⁵ J(F,F) was found, suggesting that this term might be important in some cases. When performing DFT calculations the non-singlet instabilities usually found in unsaturated compounds are overcome.     

Large-N c quantum chromodynamics and harmonic sums

In the large-N _c limit of QCD, two-point functions of local operators become harmonic sums. I review some properties which follow from this fact and which are relevant for phenomenological applications. This has led us to consider a class of analytic number theory functions as toy models of large-N _c QCD which also is discussed.     

The Mott Problem in One Dimension

In the α decay of a nucleus, the tracks left in the medium by the α particle are linear, even though its initial wave function is spherically symmetric. Understanding this quantum phenomenon has been called “the Mott problem”, ever since Mott’s fundamental paper on the subject (Mott in Proc. R. Soc. London Ser. A 126:79 1929). Here we study a one dimensional version of the Mott problem. The particle emitted in the decay is represented as a superposition of waves, one traveling to the left, the other to the right. The atoms with which the particle interacts are modeled as two level systems. The wave equation obeyed by the particle is taken to be the massless Dirac equation. For a certain space-time structure for the particle-atom interaction, it is possible to derive an explicit space-time solution for the entire system, for an arbitrary number of atoms. In the one dimensional solution, the coherent superposition of right and left-moving wave packets leaves behind tracks of excited atoms. The Mott problem on the nature of the tracks left behind is addressed using the reduced density matrix, defined by taking the trace over all particle degrees of freedom. It is found that the reduced density matrix is the incoherent sum of two terms, one involving excited atoms only on the right; the other involving excited atoms only on the left, implying that tracks will show excited atoms on one side or the other. In one dimension, tracks which involve excited atoms exclusively on one side or the other are the analog of straight tracks in three dimensions.     

Quantum coherent control of the vibrational dynamics of a polyatomic molecule using adaptive feedback control of a femtosecond laser

We simulate adaptive feedback control to coherently shape a femtosecond infrared laser pulse by means of a 4f-spatial light modulator in order to selectively excite the rovibrational modes of a polyatomic molecule. We preferentially populate an arbitrarily chosen upper rovibrational level by only employing these tailored temporally shaped pulses. A second laser would then allow for mode selective chemistry to interact selectively with the excited population. Alternatively the excited molecules enhanced reactivity could be exploited for selective chemistry.     

Extent of sensitivity of single photon production to parton distribution functions

We have studied the production of single isolated prompt photons in high-energy proton–proton collisions at the RHIC ( \(\sqrt {s}\) = 200 GeV) and the LHC ( \(\sqrt {s}\) = 7 TeV) energies within the framework of perturbative QCD upto next-to leading order of strong coupling (α _s). We have used five different parametrizations of parton distribution function (PDF) starting from the old CTEQ4M to the new CT10 distributions and compared our results with the recent single-prompt photon data from the PHENIX and the CMS Collaborations. The prompt photon cross-section is found to be described equally well by all the PDFs within the experimental errors at the RHIC and the LHC energies. The deviation in the single-prompt photon yield for different PDF sets is within ±20% when compared to CTEQ4M, indicating the upper bound of uncertainty in determining the gluon density. The diphoton measurement could be a potential candidate to constrain the gluon distribution inside the proton.     

S-matrix approach to the equation of state of dilute nuclear matter

Based on the general analysis of the grand canonical partition function in the S-matrix framework, a method is presented to calculate the equation of state of dilute warm nuclear matter. The result is a model-independent virial series for the pressure and density that systematically includes contributions from all the ground and excited states of all the stable nuclear species and their scattering channels. The multiplicity distribution of these species to keep the matter in statistical equilibrium is found out and then the pressure, incompressibility and the symmetry energy of the system are evaluated. The calculated symmetry energy coefficients are found to be in fair agreement with the recent experimental data.     

Probing the density content of the nuclear symmetry energy

The nature of equation of state for the neutron star matter is crucially governed by the density dependence of the nuclear symmetry energy. We attempt to probe the behaviour of the nuclear symmetry energy around the saturation density by exploiting the empirical values for volume and surface symmetry energy coefficients extracted from the precise data on the nuclear masses.     

Highly luminescent europium(III) complexes with naphtoiltrifluoroacetone and dimethyl sulphoxide

The synthesis, luminescence properties, experimental determination and theoretical calculation of the emission quantum yield of Eu(NTA)₃.2L complexes, where NTA is naphtoiltri-fluroacetone and L denotes H₂O or DMSO (dimethyl sulphoxide), were reported. The compounds were characterized by elemental analysis (carbon, hydrogen and europium), thermal analysis, UV-visible absorption and photoluminescence spectroscopies. The experimental quantum yields were determined based on a method previously proposed by Bril and collaborators. The Eu(NTA)₃.2DMSO compound shows a high value for the Ω₂ intensity parameter (35.8 × 10^?20 cm²), reflecting the hypersensitive nature of the ⁵D₀ → ⁷F₂ transition and indicating that the lanthanide ion is in a highly polarizable chemical environment. The experimental quantum yield measured for that compound, 0.75, is one of the highest so far reported for solid-state europium complexes. The theoretical calculations of the quantum yield were carried out by solving an appropriate set of rate equations and by using empirical spectroscopic parameters and energy transfer rates. The theoretical results agree well with the experimental data for both complexes. The photostability of Eu(NTA)₃.2DMSO at 358K was evaluated in order to verify whether this complex can be applied as a phosphor for blue light emitting devices.     

How the Asymmetric Nature of IP Traffic Influences the Cost of the Underlying Optical Layer

In this article the influence of the asymmetric nature of (IP) traffic on the cost of the underlying optical transport network is investigated over a time frame of six years using a realistic traffic forecast for a European fiber-optic network. The currently deployed transport networks contain bidirectional optical line systems and are thus inherently symmetric, although the traffic that has to be conveyed over those networks is asymmetric. This article shows that a cost reduction of up to 38% can be obtained if the bidirectional line systems are replaced by unidirectional ones.     

钾蒸气中的偶极禁戒双光子共振四波混频和混合激发能量转移受激辐射

本文首次报道了由钾分子-原子系统的混合激发和碰撞能量转移过程产生4F→3D受激辐射以及由钾原子的4S→4F偶极禁戒双光子共振产生4F→3D受激辐射和四波混频的研究结果。