【摘要】 应用密度泛函DFT/aug-cc-pVQZ(基组)方法精确计算出关于H2分子Lennard-Jones(12,6)势能面。通过Gauss-ian03量子化学软件扫描H-H原子间距离从0.1～6.6?一系列能量值,得出最低势能ε值和r0值(在V(r)=0处)。并与HF/aug-cc-pVQZ、HF/3-21G、和HF/STO-3G方法比较。得出结论,使用密度泛函DFT/aug-cc-pVQZ(基组)方法能够较好地描述H2分子Lennard-Jones(12,6)势能面。更多还原

【Abstract】 A Density Functional Theory(DFT)/ aug-cc-pVQZ(basis set) method is used to precisely calculate the Lennard-Jones(12,6) potential energy surface of hydrogen.A series of energies at the 66 points from 0.1~6.6?,i.e.H-H separations,are scanned and calculated by Gaussian03.The lowest potential ε value and r0(where V(r)=0)are obtained.Compare with HF/aug-cc-pVQZ,HF/3-21G & HF/STO-3G.The conclusion is using DFT/aug-cc-pVQZ(basis set) method can describe well the Lennard-Jones(12,6) potential energy surface of hydrogen.更多还原