首页> 外文会议>International Conference on Computational Science and Its Applications(ICCSA 2004) pt.2; 20040514-20040517; Assisi; IT >Characterization of Equilibrium Structure for N_2-N_2 Dimer in 1.2A≤R≥2.5A Region Using DFT Method
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Characterization of Equilibrium Structure for N_2-N_2 Dimer in 1.2A≤R≥2.5A Region Using DFT Method

机译:DFT法表征1.2A≤R≥2.5A区域中N_2-N_2二聚体的平衡结构

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摘要

Density Functional Theory (B3PW91 and B3LYP) has been used to investigate the equilibrium geometries and potential energy curves of singlet ground state of N_2-N_2 dimer for 1.20A≤R≤2.50A. D_(2h) symmetry proved to be the most stable. The effects of the BSSE upon the optimized geometries and potential energy curves of D_(2h) group have been studied. The BSSE is found to 1-2 % for Density Functional Theory with 6-311++G~(**) basis set.
机译:应用密度泛函理论(B3PW91和B3LYP)研究了N_2-N_2二聚体在1.20A≤R≤2.50A时的单峰基态的平衡几何构型和势能曲线。 D_(2h)对称性被证明是最稳定的。研究了BSSE对D_(2h)基团的最佳几何构型和势能曲线的影响。发现密度泛函理论的BSSE为1-2%,基集为6-311 ++ G〜(**)。

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