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Linear Combination of Gaussian-Type Orbitals Local-Density-Functional Cluster Studies of D-D Interactions in Titanium and Palladium.

机译：钛和钯中D-D相互作用的高斯型轨道线性组合局部密度泛函集群研究。

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Linear combination of Gaussian-type orbitals (LCGTO)-local-density-functional (LDF) cluster calculations give the interactions energy of two deuterium atoms in the interstices of titanium and palladium. Octahedral and tetrahedral interstices of the face-centered-cubic (fcc) lattice are modeled by six and four metal atoms, respectively. No short equilibrium separations, compared to the gas-phase equilibrium separation, are found even when expansion of the lattice and loading with additional deuterium and metal atoms are considered. The deuteron affinities of these clusters are in accord with the experimental site preference.

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Dunlap, B. I.; Brenner, D. W.; Mowrey, R. C.; Mintmire, J. W.; White, C. T.;
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年度 1990
页码 1-10
总页数 10
原文格式 PDF
正文语种 eng
中图分类工业技术;
关键词
Deuterium; Atoms; Clustering; Computations; Energy; Interactions; Metals; Separation; Short range(Time); Sites; Reprints; Titanium; Palladium; Gaussian orbitals; Tunneling;

机译：氘;原子;聚类;计算;能量;相互作用;金属;分离;短程（时间）;位点;重印;钛;钯;高斯轨道;隧道;

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1. A two-component variant of the Douglas-Kroll relativistic linear combination of Gaussian-type orbitals orbitals density-functional method: Spin-orbit effects in atoms and diatomics [J] . Markus Mayer, Sven Kruger, Notker Rosch The Journal of Chemical Physics . 2001,第10期

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2. LINEAR SCALING FOR THE CHARGE DENSITY FITTING PROCEDURE OF THE LINEAR COMBINATION OF GAUSSIAN-TYPE ORBITALS DENSITY FUNCTIONAL METHOD [J] . Gallant RT., Stamant A. Chemical Physics Letters . 1996,第6期

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3. Spin-polarized fully relativistic linear combinations of Gaussian-type orbitals calculations for fcc plutonium [J] . Boettger JC. International Journal of Quantum Chemistry . 2003,第4a5期

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6. Parametrization of an Orbital-Based Linear-ScalingQuantum Force Field for Noncovalent Interactions [O] . TimothyJ. Giese, Haoyuan Chen, Ming Huang, -1

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Linear Combination of Gaussian-Type Orbitals Local-Density-Functional Cluster Studies of D-D Interactions in Titanium and Palladium.

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