请教Sob老师 permanent quadrupole moment 怎么计算？

musterants · 发表于 Post on 2020-7-26 12:00:43

Sob 老师好，

文献上的苯分子和F取代的苯的永久四极矩有正负区别，我尝试了算，没有得到相应的结果，麻烦Sob老师给提供些思路。
谢谢

musterants · 发表于 Post on 2020-7-26 12:28:26

这个我用Multiwfn计算的结果

C6H6

Note: The word "Molecular" in this context corresponds to the entire current system
            *****  Molecular dipole and multipole moments  *****
Total number of electrons:    42.000171 Net charge: -0.000171
Molecular dipole moment (a.u.):    -0.000000    0.000000    -0.000000
Molecular dipole moment (Debye):    -0.000000    0.000000    -0.000000
Magnitude of molecular dipole moment (a.u.&Debye):    0.000000    0.000000
Molecular quadrupole moments (Standard Cartesian form):
XX= -23.1438  XY=    0.0000  XZ=    0.0000
YX=    0.0000  YY= -23.1433  YZ=    -0.0000
ZX=    0.0000  ZY=    -0.0000  ZZ= -30.0013
Molecular quadrupole moments (Traceless Cartesian form):
XX=    3.4285  XY=    0.0000  XZ=    0.0000
YX=    0.0000  YY=    3.4292  YZ=    -0.0000
ZX=    0.0000  ZY=    -0.0000  ZZ=    -6.8577
Magnitude of the traceless quadrupole moment tensor: 6.857737

C6F6
Note: The word "Molecular" in this context corresponds to the entire current system
            *****  Molecular dipole and multipole moments  *****
Total number of electrons:    90.000093 Net charge: -0.000093
Molecular dipole moment (a.u.):    0.000000    0.000000    0.000000
Molecular dipole moment (Debye):    0.000000    0.000000    0.000000
Magnitude of molecular dipole moment (a.u.&Debye):    0.000000    0.000000
Molecular quadrupole moments (Standard Cartesian form):
XX= -51.2022  XY=    -0.0000  XZ=    -0.0000
YX=    -0.0000  YY= -51.2012  YZ=    0.0000
ZX=    -0.0000  ZY=    0.0000  ZZ= -44.8655
Molecular quadrupole moments (Traceless Cartesian form):
XX=    -3.1689  XY=    -0.0000  XZ=    -0.0000
YX=    -0.0000  YY=    -3.1673  YZ=    0.0000
ZX=    -0.0000  ZY=    0.0000  ZZ=    6.3362
Magnitude of the traceless quadrupole moment tensor: 6.336172

sobereva · 发表于 Post on 2020-7-26 16:21:53

明显差异很大啊，看我高亮的地方

C6H6

Note: The word "Molecular" in this context corresponds to the entire current system
            *****  Molecular dipole and multipole moments  *****
Total number of electrons:    42.000171 Net charge: -0.000171
Molecular dipole moment (a.u.):    -0.000000    0.000000    -0.000000
Molecular dipole moment (Debye):    -0.000000    0.000000    -0.000000
Magnitude of molecular dipole moment (a.u.&Debye):    0.000000    0.000000
Molecular quadrupole moments (Standard Cartesian form):
XX= -23.1438  XY=    0.0000  XZ=    0.0000
YX=    0.0000  YY= -23.1433  YZ=    -0.0000
ZX=    0.0000  ZY=    -0.0000  ZZ= -30.0013
Molecular quadrupole moments (Traceless Cartesian form):
XX=    3.4285  XY=    0.0000  XZ=    0.0000
YX=    0.0000  YY=    3.4292  YZ=    -0.0000
ZX=    0.0000  ZY=    -0.0000  ZZ= -6.8577
Magnitude of the traceless quadrupole moment tensor: 6.857737

C6F6
Note: The word "Molecular" in this context corresponds to the entire current system
            *****  Molecular dipole and multipole moments  *****
Total number of electrons:    90.000093 Net charge: -0.000093
Molecular dipole moment (a.u.):    0.000000    0.000000    0.000000
Molecular dipole moment (Debye):    0.000000    0.000000    0.000000
Magnitude of molecular dipole moment (a.u.&Debye):    0.000000    0.000000
Molecular quadrupole moments (Standard Cartesian form):
XX= -51.2022  XY=    -0.0000  XZ=    -0.0000
YX=    -0.0000  YY= -51.2012  YZ=    0.0000
ZX=    -0.0000  ZY=    0.0000  ZZ= -44.8655
Molecular quadrupole moments (Traceless Cartesian form):
XX=    -3.1689  XY=    -0.0000  XZ=    -0.0000
YX=    -0.0000  YY=    -3.1673  YZ=    0.0000
ZX=    -0.0000  ZY=    0.0000  ZZ=     6.3362
Magnitude of the traceless quadrupole moment tensor: 6.336172

musterants · 发表于 Post on 2020-7-27 09:49:14

sobereva 发表于 2020-7-26 16:21
明显差异很大啊，看我高亮的地方

C6H6

Sob 老师， Multiwfn输出的quadrupole是单位是Debye？还有就是这个Traceless是他文献中的permanent quadrupole moment? 多谢。

sobereva · 发表于 Post on 2020-7-28 05:38:58

musterants 发表于 2020-7-27 09:49
Sob 老师， Multiwfn输出的quadrupole是单位是Debye？还有就是这个Traceless是他文献中的permanent quadr ...

完整看屏幕上的提示，单位都写明了。Multiwfn在屏幕上的提示总是尽力做到没法更详细、更明白

你如果没加电场，此时的结果就对应于permanent quadrupole moment

另外，对于算整体的多极矩，建议用主功能300的子功能5，速度比用主功能15的主功能2明显更快，精度还更高

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[波函数分析求助] 请教Sob老师 permanent quadrupole moment 怎么计算？

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