这是本文档旧的修订版!
以Ti3+在甲醇溶液中的为例。
注意:
在ADF LOGO > Output > Other Properties > ESR A-tensor:
HYPERFINE INTERACTIONS *** ESR A-TENSOR *** Effective spin S = 0.5 used (relevant for 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) = 0.9132 -3.7867 0.0168 ==== calculated tensor (a.u.) Ti X Y Z X -0.622587E-08 0.112280E-12 0.266732E-12 Y 0.112280E-12 -0.213871E-07 -0.152188E-12 Z 0.266732E-12 -0.152188E-12 -0.622553E-08 ===== principal axes A-tensor Ti 11 22 33 X -0.000007 0.877991 0.478678 Y 1.000000 0.000011 -0.000005 Z 0.000010 -0.478678 0.877991 principal values calculated tensor Ti (not multiplied by g_n/S) -0.213871E-07 -0.622602E-08 -0.622538E-08 a.u. principal values 47Ti A-tensor (includes factor g_n/S) a11 a22 a33 0.887641E+02 0.258402E+02 0.258376E+02 MHz 0.296085E+02 0.861936E+01 0.861849E+01 10-4 cm-1 Isotropic value 47Ti A-tensor: 46.8140 MHz
可以看到: