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Peculiar dynamical properties of plutonium hydrides

Progress in Natural Science:Materials International 2006年第3期16卷 248-254页

作者： MENG Daqiao, ZHU Zhenghe, LUO Deli and JIANG Gang (Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China National Key Laboratory of Surface Physics and Chemistry, Mianyang 621907, China) Institute of Atomic and Molecular Physics Sichuan University Chengdu 610065 China National Key Laboratory of Surface Physics and Chemistry Mianyang 621907 China

In the present work, the structure and spectra of PuH and PuH2 are defined by B3LYP/SDD method, from which the analytic potential energy function of PuH2 is derived. The analysis of quasi-classical molecular reaction dynamics is performed to study the state-state process of Pu(7Fg) + H2(X1∑g+). It is found that the reaction Pu(7Fg)+H2(X1∑g+)→PuH2(X7B1) has no threshold. The simultaneous hydrogenation process of plutonium with the main product of PuH2 is theoretically proved for the first time.

关键词： hydrogenation reaction of plutonium molecular dynamics density functional theory.

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Diels-Alder addition of some 6-and 5-member ring aromatic compounds on the Si(001)-2×1 surface: dependence of the binding energy on the resonance energy of the aromatic compounds

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Science China Chemistry 2001年第5期44卷 473-477页

作者：吕鑫 LINM.C. 徐昕王南钦张乾二 State Key Laboratory for Physical Chemistry of Solid Surfaces Institute of Physical Chemistry Department of Chemistry Xiamen University Xiamen China Cherry L. Emerson Center for Scientific Computation Department of Chemistry Emory University Atlanta USA

An energy decomposition scheme is proposed for understanding of the relative low binding energy of the [4+2] cycloaddition of benzene on the Si(001)-2×1 surface. By means of density functional cluster model calculations, this scheme is demonstrated to be applicable to some other 6- and 5-member ring aromatic compounds, giving a trend that the binding energy of the [4+2] cycloaddition products of those aromatic compounds on the Si(001) surface depends strongly on their resonance energy.

关键词： silicon aromatic compound adsorption Diels-Alder reaction cluster model density functional theory.

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Hydrogen-bonding Interaction of 1,2,3-triazine-waters Complexes

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Chinese Journal of Chemical Physics 2006年第5期19卷 401-405页

作者： Quan Li Fang-qian Huang Jing-dan Hu Ke-qing Zhao College of Chemistry and Material Science Sichuan Normal University Chengdu 610066 China

density functional theory.B3LYP method with 6-31＋＋G＊＊ basis was used to optimize the geometries of the ground states for 1,2,3-triazine-（H2O）n（n=1,2,3） complexes. All calculations indicate that the 1,2,3- triazine-water complexes in the ground states have strong hydrogen-bonding interaction, and the complex having a N… .H-O hydrogen bond and a chain of water molecules which is terminated by a O. … .H-C hydrogen bond is the most stable. The H-O stretching modes of complexes are red-shifted relative to that of the monomer. In addition, the Natural bond orbit （NBO） analysis indicates that the intermolecular charge transfer between 1,2,3-triazine and water is 0.0222e, 0.0261e and 0.0273e for the most stable 1：1, 1：2 and 1：3 complexes, respectively. The first singlet （n, π＊） vertical excitation energy of the monomer 1,2,3-triazine and the hydrogen-bonding complexes of 1,2,3-triazine-（H2O）n were investigated by time-dependent density functional theory.

关键词： 1,2,3-triazine Hydrogen bond Natural bond orbit Vertical excitation density functional theory.

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