用Gaussian 03研究Cu_2及其离子的结合能

Study of the binding energy of Cu_2 and its ion by Gaussian 03

利用相对论有效原子实势(RECP)模型和密度泛函方法(DFT)的基组,用Gaussian 03研究Cu_2及其Cu_2^+,Cu_2^-,Cu_2^(2+),Cu_2^(2-)的结合能.结果表明Cu_2结合能为1.7452 eV,Cu_2^+结合能为1.8025 eV, Cu_2^-结合能为1.3651 eV,Cu_2^(2+)结合能为5.8921 eV,Cu_2^(2-)结合能为2.4573 eV,并对结果进行了分析.

The binding energy of Cu2 and its ion （Cu2^＋, Cu2^-, Cu2^2＋, Cu2^2-） are studied by Gaussian03. In this study, the RECP model （relativistic effective core potential） and the basis set of the DFT theory （density functional theory） are both considered. The stimulated data are analyzed and compared with experimental results and the difference between the stimulated data and the calculated results of the EAM and Montecarlo technique is discussed.