Quasi-classical trajectory (QCT) calculations of H+HLi reaction have been carried out on a new potential energy surface of the ground state reported by Prudente et al. [Chem. Phys. Lett. 2009, 474, 18]. The four polarization-dependent differential cross sections have been carried out in the center of mass (CM) frame at various collision energies. The reaction probability for the depletion channel has been studied over a wide collision energy range. It has been found that the collision energy decreases remarkably reaction probability, which shows the expected behavior of the title reaction belonging to an exothermic barrierless reaction. The results are in good agreement with previous RMP results. The P(θ r ), P(φ r ) and P(θ r , φ r ) distributions, the k−k'− j' correlation and the angular distribution of product rotational vectors are presented in the form of polar plots. The average rotational alignment factor as a function of collision energy is also calculated. The results indicate that the collision energy has a great influence on the polarization of the product rotational angular momentum vector j'.

Based on the density functional theory, a computational study was performed to investigate the second-order nonlinear optical properties of ten coumarin derivatives with N-p-vinylphenyl carbazole chromophores. All tested derivatives were divided into two groups, one with different substituent groups on carbazole (named as compounds b1 to b4) and the other with the N-p-vinylphenyl carbazole substituent modified at different positions on coumarin (named as compounds a to f). The geometrical structure of these derivatives were first comprehensively optimized through density functional theory method at B3LYP/6-311G level. Then their static second-order nonlinear optical polarizabilities (β) were calculated at the same level and the molecular electric spectrum of each derivative was obtained via the time dependent density functional theory (TD-DFT). Computational results show that all these derivatives have large βtot values and excellent transparence. However, as compared to compounds a-f, compounds b1-b4 have longer conjugated bridges and larger βtot values and show better planarity. It suggests that low transition energy, large ∆µeg values and large charge transfer range play vital roles in the high second-order nonlinear optical response.