Synthesis and Crystal Structure of Bis(2-acetylpyridine thiosemicarbazonato)-indium(iii) Perchlorate Hydrate

The title complex bis（2-acetylpyridine thiosemicarbazonato）-indium（iii） perchlo-rate hydrate has been synthesized by the reaction of 2-acetylpyridine thiosemicarbazide（L） with indium（iii） perchlorate,and its structure was characterized by elemental analysis,IR and single-crystal X-ray diffraction.The crystal of the title compound（[In（C8H9N4S）2]ClO4·H2O） belongs to monoclinic,space group P21/c with a = 12.6438（18）,b = 12.6259（18）,c = 15.116（2） nm,β = 105.800（2）°,Z = 4,V = 2321.9（6） nm3,Mr = 618.79,Dc = 1.770 g/cm3,μ = 1.359 mm-1,F（000） = 1240,R = 0.0265 and wR = 0.0675.X-ray analysis indicates that various intriguing hydrogen patterns involving both the solvent intermedia and polyatomic counterions play crucial roles in the self-assembly of functional supramolecules.

Understanding Rotational Mode Specificity in the O（3P）+CHD3→OH+CD3 Reaction by Simple Reactant Alignment Pictures

The mode specificity plays an important role in understanding the fundamental reaction dynamics. This work reports a theoretical study of the rotational mode specificity of the reactant CHD3(JK) in the prototypical hydrocarbon oxidation reaction O(3P)+CHD3→OH+CD3. The time-dependent quantum wave packet method combined with a seven-dimensional reduced model is employed to calculate the reaction probability on an accurate potential energy surface. The obtained reaction probability depends on the values of both K and Ktot with PKtot=K=0>PKtot=K=J>PKtot=J,K=0=PKtot=0,K=J. This observation can be well rationalized by the reactant alignment pictures. Rotational excitations of CHD3 up to the angular momentum quantum number J=4 have a very weak enhancement effect on the reaction except for the state (J=4, K=0). In addition, the rotationally excited states of CHD3 with K=0 promote the reaction more than those with K=J. The quantum dynamics calculations indicate that the K=0 enhancements are mainly caused by the contributions from the components with K=Ktot=0. The components correspond to the tumbling rotation of CHD3, which enlarges the range of the reactive initial attack angles.

ANGULAR DISTRIBUTION IN PHOTODISSOCIATION OF ORIENTED POLYATOMIC MOLECULES

This paper presents a general formula for the angular distribution in the direct photo-dissociation of polyatomic molecules, in which the asymmetry of the parent and fragmentmolecules, the polarization of the radiation field, the number of photons absorbed, the tran-sition dipole moment orientation, and the recoil direction have been explicitly considered.

A Gas-Kinetic Unified Algorithm for Non-Equilibrium Polyatomic Gas Flows Covering Various Flow Regimes

In this paper,a gas-kinetic unified algorithm(GKUA)is developed to investigate the non-equilibrium polyatomic gas flows covering various regimes.Based on the ellipsoidal statistical model with rotational energy excitation,the computable modelling equation is presented by unifying expressions on the molecular collision relaxing parameter and the local equilibrium distribution function.By constructing the corresponding conservative discrete velocity ordinate method for this model,the conservative properties during the collision procedure are preserved at the discrete level by the numerical method,decreasing the computational storage and time.Explicit and implicit lower-upper symmetric Gauss-Seidel schemes are constructed to solve the discrete hyperbolic conservation equations directly.Applying the new GKUA,some numerical examples are simulated,including the Sod Riemann problem,homogeneous flow rotational relaxation,normal shock structure,Fourier and Couette flows,supersonic flows past a circular cylinder,and hypersonic flow around a plate placed normally.The results obtained by the analytic,experimental,direct simulation Monte Carlo method,and other measurements in references are compared with the GKUA results,which are in good agreement,demonstrating the high accuracy of the present algorithm.Especially,some polyatomic gas non-equilibrium phenomena are observed and analysed by solving the Boltzmann-type velocity distribution function equation covering various flow regimes.

Electromagnetic wave manipulation based on few-layer metasurfaces and polyatomic metasurfaces

Metasurfaces,whose electromagnetic(EM)responses can be artificially designed,are two-dimensional arrays composed of subwavelength nanostructures.Accompanied by various fascinating developments in the past decade,metasurfaces have been proved as a powerful platform for the implementation of EM wave manipula-tion.However,the planar monoatomic metasurfaces widely used in previous works have limited design freedoms,resulting in some disadvantages for the realization of high-performance and new functional EM wave control.The latest developments show that few-layer metasurfaces and polyatomic metasurfaces are good alternatives to overcome the drawbacks of planar monoatomic metasurfaces and realize high-efficient,multi-band and broad-band EM functionalities.They provide additional degrees of design freedom via introducing multilayer layouts or combining multiple meta-atoms into a unit cell respectively.Here,recent advances of few-layer and polyatomic metasurfaces are reviewed.The design strategies,EM properties and main advantages of few-layer metasurfaces and polyatomic metasurfaces are overviewed firstly.Then,few-layer metasurfaces and polyatomic metasurfaces in recent progress for EM wave manipulation are classified and discussed from the viewpoint of their design strategy.At last,an outlook on future development trends and potential applications in these fast-developing research areas is presented.