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B.C.Wang

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[交流] 【求助】g因子分析

下面是我计算的H2O的NMR输出的结果，请问怎么分析g因子！刚刚接触Gaussian，请高手指教！
Calculating GIAO nuclear magnetic shielding tensors.
SCF GIAO Magnetic shielding tensor (ppm):
  1  O Isotropic = 200.3327 Anisotropy = 50.8183
XX= 203.8510 YX= 26.9699 ZX= -14.8893
XY= 26.9685 YY= 174.6861 ZY=    0.6405
XZ= -14.8840 YZ=    0.6414 ZZ= 222.4611
Eigenvalues: 157.5394 209.2471 234.2116
  2  H Isotropic = 29.6065 Anisotropy =    6.9608
XX= 29.9163 YX= -0.6323 ZX=    3.1472
XY= -5.3712 YY= 31.4562 ZY= -2.2948
XZ=    1.4707 YZ=    1.5180 ZZ= 27.4471
Eigenvalues: 25.7268 28.8458 34.2471
  3  H Isotropic = 29.6065 Anisotropy =    6.9609
XX= 28.5612 YX= -4.8415 ZX=    0.5679
XY= -0.1027 YY= 33.1721 ZY=    2.5512
XZ=    2.2444 YZ= -1.2617 ZZ= 27.0862
Eigenvalues: 25.7267 28.8457 34.2471
Calculating GIAO one-electron integral 2nd derivs.
Calculating GIAO two-electron integral 2nd derivs.
Diamagnetic susceptibility tensor (au)
XX= -3.3830 YX= -0.3577 ZX=    0.2465
XY= -0.3577 YY= -2.9798 ZY=    0.0188
XZ=    0.2465 YZ=    0.0188 ZZ= -3.6416
Isotropic diamagnetic susceptibility = -3.3348
Paramagnetic susceptibility tensor (au)
XX=    1.0741 YX=    0.2344 ZX= -0.2209
XY=    0.2344 YY=    0.7903 ZY= -0.0454
XZ= -0.2209 YZ= -0.0454 ZZ=    1.2580
Isotropic paramagnetic susceptibility =    1.0408
Magnetic susceptibility tensor (au):
XX= -2.3089 YX= -0.1233 ZX=    0.0256
XY= -0.1233 YY= -2.1895 ZY= -0.0266
XZ=    0.0256 YZ= -0.0266 ZZ= -2.3837
Isotropic total susceptibility = -2.2940
Magnetic susceptibility tensor (10**(-30) J/T**2):
XX=  -182.1931 YX= -9.7332 ZX=    2.0219
XY= -9.7332 YY=  -172.7751 ZY= -2.0977
XZ=    2.0219 YZ= -2.0977 ZZ=  -188.0974
Isotropic susceptibility =  -181.0219
Magnetic susceptibility tensor (cgs-ppm):
XX= -10.9719 YX= -0.5861 ZX=    0.1218
XY= -0.5861 YY= -10.4048 ZY= -0.1263
XZ=    0.1218 YZ= -0.1263 ZZ= -11.3275
Isotropic susceptibility = -10.9014
Atom  1 has atomic number  8 mass  15.99491
Atom  2 has atomic number  1 mass 1.00783
Atom  3 has atomic number  1 mass 1.00783
GIAO rotational tensor:
XX=    0.2566 YX=    0.5196 ZX=    0.3325
XY=    0.5196 YY=    0.1298 ZY= -0.3674
XZ=    0.3325 YZ= -0.3674 ZZ=    0.2976
Isotropic =    0.2280

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1楼 2009-12-16 18:53:15

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coolrainbow

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lande g 因子？

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2楼2009-12-17 18:19:46

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recoli

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yjcmwgk(金币+2,VIP+0): 12-18 13:56
B.C.Wang(金币+1,VIP+0): 12-20 14:35

闭壳层体系没有g因子，开壳层才有。一般说的g因子就是g_e，绝对值2.002319，但是在不同化合物中会偏离这个值，尤其是spin-orbit coupling比较显著的体系。

see http://en.wikipedia.org/wiki/G-factor

Electron spin g-factor

The most famous of these is the electron spin g-factor, g_S (more often called simply the electron g-factor, g_e)

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3楼2009-12-17 20:14:08

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