The energies, equilibrium geometries and harmonic frequenies of these three electronic states have been calculated and compared using the methods of UHF, CID, UCISD and QCISD with the basis set 6-311G??.

• 计算并比较了在6－311G?基集合，UHF、CID、UCISD和QCISD水平下N2分子上述三个电子态的平衡结构和谐振频率；