In this work, a new Cu(I) cluster is synthesized and structurally characterized: [Cu 11 (TBBT) 9 (PPh 3 ) 6 ](SbF 6 ) 2 (where TBBT = 4-tert-butylbenzenethiol). This Cu(I) cluster exhibits good stability and a bright-red emission both in solution (685 nm) and in the solid state (675 nm) with a large Stokes shift (∼280 nm) under ambient conditions. Its absolute quantum yield is 0.22 in the solid state. Temperature-dependent emissions and theoretical calculations suggest that the origin of this cluster luminescence mainly results from a mixture of the metal−ligand charge transfer and the cluster-centered triplet excited states. This work not only opens new opportunities for functional applications of copper clusters but also sheds light on the structure−luminescence relationship.

The time-dependent wave packet quantum method taking into account the Coriolis coupling (CC) has been employed to investigate the dynamics of O(+) + H(2)/D(2)/HD (v(i) = 0, j(i) = 0) reactions based on an accurate potential energy surface [ Martínez et al. J. Chem. Phys. 2004 , 120 , 4705 ]. Through the comparison between the results with and without CC, the pronounced CC effects have been revealed in the title reactions. Moreover, the calculated results with the CC method can well reproduce the data of close-coupling hyperspherical (CCH) exact quantum method. The calculations demonstrate that the CC effects play an important role in the O(+) + H(2) system.

A new global potential energy surface is reported for the ground state ((4)A(")) of the reaction H((2)S) + NH(X(3)Σ(-)) → N((4)S) + H(2) from a set of accurate ab initio data, which were computed using the multi-reference configuration interaction with a basis set of aug-cc-pV5Z. The many-body expansion and neural network methods have been used to construct the new potential energy surface. The topographical features of the new global potential energy surface are presented. The predicted barrier height is lower than previous theoretical estimates and the heat of reaction with zero-point energy is closer to experimental results. The quantum reactive scattering dynamics calculation was carried out over a range of collision energies (0-1.0 eV) on the new potential energy surface. The reaction probabilities, integral cross-section, and rate constants for the title reaction were calculated. The calculated rate constants are in excellent agreement with the available experimental results.

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