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| ======紫外可见吸收谱的计算（相对论旋轨耦合：Spin-Orbit）====== | |
| |
| 本文使用AMS2019.301完成计算。 | |
| |
| =====参数设置===== | |
| |
| {{ :adf:socuv01.png?600 }} | |
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| {{ :adf:socuv02.png?600 }} | |
| |
| =====结果查看===== | |
| |
| ADF LOGO > Output > All SPIN-POLARIZED excitation energies：显示计算得到的，考虑自旋轨道耦合的激发态: | |
| <code> | |
| All SPIN-POLARIZED excitation energies | |
| |
| no. E/a.u. E/eV f tau/s Symmetry | |
| ------------------------------------------------------------------ | |
| 1: 0.07997 2.17621 0.5854E-09 8.313 A | |
| 2: 0.07997 2.17622 0.7573E-09 6.426 A | |
| 3: 0.07998 2.17628 0.2595E-06 0.1875E-01 A | |
| 4: 0.10665 2.90210 0.4151E-03 0.6593E-05 A | |
| 5: 0.16029 4.36168 0.1345E-09 9.007 A | |
| 6: 0.16029 4.36169 0.8559E-09 1.415 A | |
| 7: 0.16029 4.36172 0.2302E-07 0.5262E-01 A | |
| 8: 0.23884 6.49909 0.1085E-05 0.5027E-03 A | |
| 9: 0.23884 6.49911 0.2556E-08 0.2135 A | |
| 10: 0.23884 6.49912 0.4136E-08 0.1319 A | |
| 11: 0.25647 6.97898 0.2472E-10 A | |
| 12: 0.25647 6.97898 0.3708E-07 0.1276E-01 A | |
| 13: 0.25647 6.97899 0.7519E-06 0.6292E-03 A | |
| 14: 0.26528 7.21866 0.3270E-01 0.1353E-07 A | |
| 15: 0.27063 7.36426 0.9719E-02 0.4372E-07 A | |
| 16: 0.29260 7.96209 0.3228E-07 0.1126E-01 A | |
| 17: 0.29260 7.96209 0.2545E-06 0.1429E-02 A | |
| 18: 0.29260 7.96210 0.6772E-06 0.5368E-03 A | |
| 19: 0.30725 8.36082 0.5445E-01 0.6054E-08 A | |
| 20: 0.31826 8.66039 0.1441E-02 0.2133E-06 A | |
| 21: 0.33543 9.12750 0.2771E-08 0.9985E-01 A | |
| 22: 0.33543 9.12750 0.2576E-06 0.1074E-02 A | |
| 23: 0.33543 9.12751 0.1942E-06 0.1424E-02 A | |
| 24: 0.33685 9.16614 0.7936E-10 A | |
| 25: 0.33685 9.16614 0.4876E-06 0.5625E-03 A | |
| 26: 0.33685 9.16615 0.2078E-06 0.1320E-02 A | |
| 27: 0.35925 9.77561 0.3042E-01 0.7926E-08 A | |
| 28: 0.36683 9.98188 0.1562 0.1481E-08 A | |
| 29: 0.37047 10.08103 0.8185E-09 0.2770 A | |
| 30: 0.37047 10.08104 0.1783E-05 0.1272E-03 A | |
| 31: 0.37047 10.08104 0.1153E-04 0.1966E-04 A | |
| 32: 0.38172 10.38719 0.9686E-01 0.2205E-08 A | |
| 33: 0.42053 11.44319 0.1740E-09 1.012 A | |
| 34: 0.42053 11.44319 0.4048E-06 0.4348E-03 A | |
| 35: 0.42053 11.44319 0.9003E-06 0.1955E-03 A | |
| 36: 0.43445 11.82196 0.4460E-05 0.3697E-04 A | |
| 37: 0.43445 11.82196 0.1844E-06 0.8941E-03 A | |
| 38: 0.43445 11.82196 0.1722E-06 0.9575E-03 A | |
| 39: 0.43523 11.84330 0.4239E-01 0.3876E-08 A | |
| 40: 0.44693 12.16156 0.2100E-05 0.7420E-04 A | |
| |
| tau: electric dipole radiative lifetime (in seconds) | |
| </code> | |
| 其中tau为激发态的辐射跃迁寿命，其倒数为辐射跃迁速率。 | |
| |
| 由于是纯自旋轨道耦合计算，因此无法区分谁是单重态，谁是三重态。和[[adf:uv_rel]]的结果对照，应该可以区分出来。 | |
| |
| 搜索“Transition dipole moments mu”可以看到激发态跃迁偶极矩(先列出跃迁偶极矩的实部、虚部，然后列出模)的模： | |
| |
| <code> | |
| no. E/eV f |mu| (x,y,z) | |
| --------------------------- -------------------------------------- | |
| 2 2.1762 0.75729E-09 0.10224E-03 0.47533E-04 0.38618E-04 | |
| 3 2.1763 0.25952E-06 0.11372E-02 0.17875E-02 0.61579E-03 | |
| 4 2.9021 0.41506E-03 0.29346E-01 0.53688E-02 0.70339E-01 | |
| 7 4.3617 0.23022E-07 0.17812E-03 0.33427E-04 0.42731E-03 | |
| 8 6.4991 0.10853E-05 0.15465E-02 0.19458E-02 0.79891E-03 | |
| 9 6.4991 0.25560E-08 0.49003E-04 0.88056E-05 0.11651E-03 | |
| 10 6.4991 0.41361E-08 0.61558E-04 0.11104E-04 0.14854E-03 | |
| 12 6.9790 0.37079E-07 0.43030E-03 0.21404E-04 0.17674E-03 | |
| 13 6.9790 0.75194E-06 0.12191E-02 0.16635E-02 0.37975E-03 | |
| 14 7.2187 0.32699E-01 0.16536 0.31185E-01 0.39570 | |
| 15 7.3643 0.97194E-02 0.13936 0.17104 0.72062E-01 | |
| 16 7.9621 0.32279E-07 0.16051E-03 0.35093E-04 0.37213E-03 | |
| 17 7.9621 0.25447E-06 0.61327E-03 0.90585E-03 0.32841E-03 | |
| 18 7.9621 0.67721E-06 0.13663E-02 0.10862E-02 0.65209E-03 | |
| 19 8.3608 0.54452E-01 0.28856 0.39953 0.15147 | |
| 20 8.6604 0.14406E-02 0.31527E-01 0.55814E-02 0.75925E-01 | |
| 22 9.1275 0.25760E-06 0.28171E-03 0.45896E-04 0.10346E-02 | |
| 23 9.1275 0.19421E-06 0.42268E-03 0.88250E-05 0.83050E-03 | |
| 25 9.1661 0.48762E-06 0.93246E-03 0.10952E-02 0.32012E-03 | |
| 26 9.1662 0.20785E-06 0.73721E-03 0.50453E-03 0.35710E-03 | |
| 27 9.7756 0.30425E-01 0.12480 0.18699E-01 0.33333 | |
| 28 9.9819 0.15616 0.67290 0.31091 0.29851 | |
| 30 10.081 0.17834E-05 0.10062E-02 0.19059E-03 0.24844E-02 | |
| 31 10.081 0.11532E-04 0.61368E-02 0.14780E-02 0.26164E-02 | |
| 32 10.387 0.96860E-01 0.10308 0.60170 0.89183E-01 | |
| 34 11.443 0.40476E-06 0.45543E-03 0.98463E-04 0.11075E-02 | |
| 35 11.443 0.90028E-06 0.69744E-03 0.16437E-02 0.15163E-03 | |
| 36 11.822 0.44601E-05 0.33221E-02 0.14621E-02 0.14917E-02 | |
| 37 11.822 0.18442E-06 0.60771E-03 0.32745E-03 0.40027E-03 | |
| 38 11.822 0.17221E-06 0.29910E-03 0.46191E-04 0.70921E-03 | |
| 39 11.843 0.42385E-01 0.33040 0.12459 0.14625 | |
| 40 12.162 0.20999E-05 0.16694E-02 0.19400E-02 0.70492E-03 | |
| </code> | |
