Dipole moment (field-independent basis, Debye):
X= -0.0025 Y= -1.9590 Z= 0.0072 Tot= 1.9590
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -46.9390 YY= -51.5161 ZZ= -58.3989
XY= 0.0107 XZ= -0.0747 YZ= -0.0043
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 5.3457 YY= 0.7686 ZZ= -6.1142
XY= 0.0107 XZ= -0.0747 YZ= -0.0043
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -0.0138 YYY= 5.7816 ZZZ= -0.0309 XYY= 0.0108
XXY= 1.8418 XXZ= -0.0709 XZZ= -0.0140 YZZ= -1.5366
YYZ= 0.0996 XYZ= -5.4333
以上是我用CH3OCH2CH2OCH3与CO2的复合物优化后算出来的结果,这里面偶极和四极矩的分量有很多,如果我要分子偶极-四极矩相互作用该怎么做呐?
有没有什么参考书或者文献可以推荐下吗?
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