Quasi-classical trajectory (QCT) calculations have been carried out to study the stereodynamics of the reactions H + LiH(+) (v = 0, j = 0) --> H(2) + Li(+) and H(+) + LiH (v = 0, j = 0) --> H(2)(+) + Li which proceed on the two lowest-lying electronic states of the LiH(2)(+) system, using the ab initio potential energy surfaces (PESs) of Martinazzo et al. [J. Chem. Phys., 2003, 119, 11241]. Differential cross sections (DCSs) and alignments of the product rotational angular momentum for the two reactions are reported. Though the two PESs employed in the current calculations have significant differences, the tendencies of the product rotational alignment are same on the whole, and some common features emerge. This interesting phenomenon probably indicates that, for this system, the characters of the PESs have a weak influence on the alignments of the products. The conclusion is confirmed by a further discussion of rotational alignment parameter
which also indicates that the two PESs are repulsive, i.e., the exoergic processes of the reactions taking place on the exit valleys of the PESs.
Two-photon-pumped amplified spontaneous emission (ASE) of CH3NH3PbBr3 microdisks (MDs) were investigated by using femtosecond laser system. Low threshold at 2.2 mJ cm(-2) was obtained. Also, emission spectral tunability from 500 to 570 nm was demonstrated by synthesis the mixed halide perovskite MDs. The spatial effect of photoluminescence (PL) properties under one-photon and two-photon excitation were also studied by means of two-photon laser scanning microscope (TPLSM) and time-resolved PL spectroscopy. It was found that the band to band emission of near-surface regions and photocarriers' diffusion from near-surface regions to interior regions is significant for one-photon excitation. By contrast, reabsorption of emission under two-photon excitation plays a major role in the emission properties of the MDs. These results will give a more comprehensive understanding of the nonlinear effect of CH3NH3PbBr3 single crystals.
Although there is plenty of research work being done in the field of carbon nanotube reinforced composite
materials, no special attention has been paid to the factors of the polymer's repeat unit arrangement and
conformation. In this paper we use molecular dynamics simulation based on a Condensed-phase Optimized
Molecular Potentials for Atomistic Simulation Studies (COMPASS) force field to study the interactions between
five types of polymers and (10, 10) single-walled carbon nanotubes (SWNTs). When we study the interactions,
we pay special attention to the polymer's different repeat unit arrangements and different conformations. We
find that the interaction strength between the poly(phenylacetylene) molecules and SWNTs is obviously
influenced by these factors, and the degree of the poly(p-phenylenevinylene) wrapping around the SWNT is
associated with its repeat unit arrangement. Based on the present simulations, we think that the nanocomposite
should have high mechanical properties if the polymer with an appropriate repeat unit arrangement and
conformation is used to form the first layer around the SWNT.
Employing the quasi-classical trajectory method and the potential energy surface of Panda and Sathyamurhy [Panda A N and Sathyamurthy N 2004 J. Chem. Phys. 121 9343], the effect of the reagent vibration on vector correlation of the ion—molecule reactions D− + H2 and H− + D2 is studied at a collision energy of 35.7 kcal/mol. Four generalized polarization-dependent differential cross sections (2π/σ)(dσ00/dωt), (2π/σ)(dσ20/dωt), (2π/σ)(dσ22+/dωt), and (2π/σ)(dσ21−/dωt) are presented in the centre-of-mass reference frame, separately. At the same time, the effects on the product angular distributions P(θr), P(φr) and P(θr, φr) of the title reactions are also analysed. The calculated results show that the scattering tendencies of the product HD, the alignment and the orientation of j′ sensitively depend on reagent molecule vibration.
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