注意:
在SCM > Output > Other Properties > ESR g-tensor(ADF program):
===== principal axes g-tensor 11 22 33 X 0.518419 0.577567 0.630601 Y -0.059482 0.760006 -0.647188 Z -0.853055 0.298005 0.428357 g11 g22 g33 Principal g-values 2.098125 2.127836 2.130426 g-g_e: 0.095805 0.125517 0.128107 Isotropic g-value: 2.118796, isotropic g-g_e: 0.116476 Effective spin S = 0.5 used (relevant for g-tensor and A-tensor)
在SCM > Output > Other Properties > ESR A-tensor:
isotope = 47Ti nuclear spin I = 2.5 magnetic moment mu = -0.7884800 g_n = mu/I = -0.3153920 quadrupole moment Q = 0.30200 e 10-24 cm2 ------------------------------------------------ Atom 1 Ti Input number 1 xyznuc(Angstrom) = 3.4960 -2.2426 0.0000 ==== calculated tensor (a.u.) Ti X Y Z X 0.143136E-07 -0.165264E-08 0.272972E-08 Y -0.165264E-08 0.154765E-07 -0.164140E-08 Z 0.272972E-08 -0.164140E-08 0.122091E-07 ===== principal axes A-tensor Ti 11 22 33 X -0.531660 0.593016 0.604706 Y 0.096965 0.751898 -0.652110 Z 0.841389 0.288066 0.457255 principal values calculated tensor Ti (not multiplied by g_n/S) 0.102950E-07 0.135442E-07 0.181599E-07 a.u. principal values 47Ti A-tensor (includes factor g_n/S) a11 a22 a33 -0.427282E+02 -0.562133E+02 -0.753702E+02 MHz -0.142526E+02 -0.187507E+02 -0.251408E+02 10-4 cm-1 Isotropic value 47Ti A-tensor: -58.1039 MHz
给出的其中Ti原子的A因子信息(含$g_n$/S):