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??.

 
  • 計算并比較了在6-311G?基集合,UHF、CID、UCISD和QCISD水平下N2分子上述三個(gè)電子態(tài)的平衡結構和諧振頻率;
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