分子结构和性质的DFT预示

The DFT Predictions of Structure and Property of N_(20)

用密度泛函理论(DFT)B3LYP方法,在6-311G基组水平下,全优化计算了N20分子的几何结构.基于简谐振动分析求得IR谱频率,运用统计热力学方法,求得其在298～1500K的热力学性质C0p,m、S0m和H0m,还比较了N20分子和富勒烯的分子静电势图.

The full geometry optimization of N_(20)and IR spectra are performed using nonlocal density functional theory (DFT) method. The density functional used in this study is B3LYP and the basis set employed is 6-311G*. The standard thermodynamic properties (C^(0p)_m, S^0_m and H~~0_m) within 298-1500K are calculated using the statistical thermodynamic method. Then the electrostatic potential figures of N_(20)and fullerene are compared.