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记得给红包啊
polar 极化率和超极化率(2)论坛上的一个讨论
2008-10-20 19:21
问题1.
对一个有机染料在Chem3D中进行超极化率的计算,3D显示结果为
Gaussian Job: # UHF/6-31G Polar Test
Hyper Polarizability = 87.8939 797.5138 562.1404 230.6036 52.0865 82.6628 39.709 -60.3895 46.4228 -10.2369
而gaussian的输出结果为
Dipole moment (field-independent basis, Debye):
X= -11.1536 Y= 4.1110 Z= 1.0181 Tot= 11.9306
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -155.1729 YY= -141.7660 ZZ= -154.0228
XY= -7.5755 XZ= -9.4532 YZ= 3.2320
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -4.8524 YY= 8.5546 ZZ= -3.7022
XY= -7.5755 XZ= -9.4532 YZ= 3.2320
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -143.3295 YYY= 3.6014 ZZZ= 38.5871 XYY= -52.9743
XXY= 58.8708 XXZ= 104.6381 XZZ= -94.9501 YZZ= 14.0425
YYZ= -1.4441 XYZ= -25.8536
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX=-23081.9677 YYYY= -1743.3300 ZZZZ= -595.0245 XXXY= -599.7630
XXXZ= -786.5680 YYYX= 25.3704 YYYZ= 4.0096 ZZZX= -303.9212
ZZZY= 48.6026 XXYY= -3860.9585 XXZZ= -3800.9510 YYZZ= -439.8183
XXYZ= 146.9746 YYXZ= -11.4379 ZZXY= -56.3928
N-N= 2.075309850846D+03 E-N=-6.857772005440D+03 KE= 1.158057797928D+03
Exact polarizability: 551.479 9.063 212.191 37.252 5.144 104.035
Approx polarizability: 339.761 11.998 205.778 26.557 4.962 98.392
我想问的是,那个才是我要求的一阶超极化率的数值呀。具体要怎么去求呢?
Hyper Polarizability = 87.8939 797.5138 562.1404 230.6036 52.0865 82.6628 39.709 -60.3895 46.4228 -10.2369
中这些数值的含义是什么呀?单位呢?
回答
保留chk文件了吗?如果保留了,转化成fchk文件,打开后看最后那部分,有如下:
Dipole Moment R N= 3
-1.78977816E-01 3.21669792E-01 -4.55191440E-14
Polarizability R N= 6
1.01401502E+03 1.86464510E+02 7.59784978E+02 -2.64393593E-05 3.99348314E-05 6.83520941E+02
polarizability的那些值就是各个分量,就是一阶非线性系数,就是极化率,也就是alpha。总的和平均值都需要带入公式,公式就看文献吧。超极化率是指beta和gama。用polar只能算极化率,如果用polar=enonly能计算极化率和第一超极化率,就是alpha和beta。gama得不能用polar算出。得用其他方法,比如态求和(SOS)或者有现场(FF)方法。上面给你的那个例子就是用polar算出来的结果,直接在fchk文件里就能很清晰的找到。
问题2.
对于计算得到的超极化率 共有十个数值,他们分别代表那几个张量呀?
是xxx,xxy,xxz之类的吗?
Dipole Moment R N= 3
-4.38816493E+00 1.61739620E+00 4.00534124E-01
Polarizability R N= 6
5.51479003E+02 9.06290697E+00 2.12191078E+02 3.72516771E+01 5.14358937E+00 1.04035192E+02
HyperPolarizability R N= 10
8.78939450E+01 7.97513786E+02 5.62140446E+02 2.30603633E+02 5.20865354E+01 8.26627679E+01 3.97090078E+01 -6.03894687E+01 4.64228105E+01 -1.02368810E+01
回答
以上分量按顺序分别为:
mx
my
mz
axx
axy
ayy
axz
ayz
azz
βxxx
βxxy
βxyy
βyyy
βxxz
βxyz
βyyz
βxzz
βyzz
βzzz![](//muchongimg.xmcimg.com/data/emuch_bbs_images/smilies/biggrin.gif) |
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