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[交流]
【求助】g因子分析
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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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★ ★ ★
yjcmwgk(金币+2,VIP+0): 12-18 13:56
B.C.Wang(金币+1,VIP+0): 12-20 14:35
yjcmwgk(金币+2,VIP+0): 12-18 13:56
B.C.Wang(金币+1,VIP+0): 12-20 14:35
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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) |
3楼2009-12-17 20:14:08