• Xinqiang Wang

      Articles written in Journal of Chemical Sciences

    • Quasiclassical trajectory study on the integral cross-section and stereodynamics information of the reaction O(1D) + H2(v = 0, j = 0) → OH + H

      Tianyun Chen Ningjiu Zhao Weiping Zhang Dongjun Wang Xinqiang Wang

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      Integral cross-section and stereodynamics study of the reaction O(1D)+H2($v = 0$, $j = 0$) → OH + H is undertaken using the quasiclassical trajectory (QCT) method for the collision energy is in the large length of 1.3 to 43 kcal/mol using Dobbyn and Knowles (DK) surface, and the obtained results are compared with those available from earlier available calculated results on the BR surface. The integral cross sections obtained from the quasiclassical trajectory method are in good agreement with those of Chebyshev wave packet method for collision energies above 0.2 eV.We also investigated the vector correlations and polarized dependent differential cross sections (PDDCS) at different collision energies. It is demonstrated that the alignment and state distribution significantly decrease with increase in the collision energy.

    • Theoretical investigation on structural evolution, energetic stability trend and electronic properties of Au$_n$Cd(𝑛=1-12)

      Jian Sui Xinqiang Wang Panlong An

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      We systematically studied the geometrical structures, relative stabilities, electronic properties and chemical hardness of Au$_n$Cd (𝑛=1-12) clusters based on the framework of the density functional theory using relativistic all-electron methods. Low-lying energy structures include two-dimensional and three-dimensional geometries. Especially, all the lowest-energy structures of Au$_n$Cd (𝑛=1−12) clusters are inclined to be planar geometries with slight distortion, in which the dopant Cd atom has higher coordination at 𝑛=2-6, but lower coordination at 𝑛=7-12. The fragmentation energies, second-order difference of energies, the highest occupied-lowest unoccupied molecular orbital gaps and chemical hardness of Au$_n$Cd and Au$_{n+1}$ exhibit a pronounced even-odd alternations phenomenon in the reverse order This result indicates that the geometrical, electronic and chemical stabilities of Au$_n$Cd with even number of valence electrons are higher than those of the neighbouring Au$_n$Cd with odd number of valence electrons and corresponding Au$_{n+1}$ with odd number of valence electrons. Additionally, $4d$ valence electrons orbital of impurity Cd atom in AunCd hardly joins in the orbital interactions compared with $5d$ valence electrons of corresponding Au atom in Au$_{n+1}$. Au-Cd bonds of AunCd clusters are weaker and have more obviously ionic-like characteristics than the corresponding Au-Au bonds of Au$_{n+1}$.

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