Spin-orbit constants of the elements ==================================== Distributed under Creative Commons Attribution 4.0 International license (CC-BY 4.0, https://creativecommons.org/licenses/by/4.0/). Cite as: "Jha, G.; Heine, T. DFTB Parameters for the Periodic Table: Part III, Spin-Orbit Coupling. Journal of chemical theory and computation 2022, 18 (7), 4472–4481. DOI: 10.1021/acs.jctc.2c00376. Published Online: Jun. 23, 2022." #Element #Atomic number #Shell: s, p, d f #number of shells #SOC parameter for each shell in order Main elements H 1 s 1 0.000000 He 2 s 1 0.000000 Li 3 s 1 0.000000 Be 4 s 1 0.000000 B 5 s p 2 0.000000 0.000117 C 6 s p 2 0.000000 0.000312 N 7 s p 2 0.000000 0.000679 O 8 s p 2 0.000000 0.001292 F 9 s p 2 0.000000 0.002238 Ne 10 s p 2 0.000000 0.003617 Na 11 s p 2 0.000000 0.006227 Mg 12 s p 2 0.000000 0.009989 Al 13 s p 2 0.000000 0.000574 Si 14 s p 2 0.000000 0.001108 P 15 s p 2 0.000000 0.001873 S 16 s p 2 0.000000 0.002920 Cl 17 s p 2 0.000000 0.004304 Ar 18 s p 2 0.000000 0.006082 K 19 s p 2 0.000000 0.009200 Ca 20 s p 2 0.000000 0.013192 Sc 21 s p d 3 0.000000 0.017465 0.000518 Ti 22 s p d 3 0.000000 0.022455 0.000788 V 23 s p d 3 0.000000 0.028284 0.001116 Cr 24 s p d 3 0.000000 0.034444 0.001309 Mn 25 s p d 3 0.000000 0.041882 0.001991 Fe 26 s p d 3 0.000000 0.051856 0.002557 Co 27 s p d 3 0.000000 0.062086 0.003221 Ni 28 s p d 3 0.000000 0.072772 0.003642 Cu 29 s p d 3 0.000000 0.085778 0.004488 Zn 30 s p d 3 0.000000 0.101469 0.005903 Ga 31 s p 2 0.000000 0.003926 Ge 32 s p 2 0.000000 0.006323 As 33 s p 2 0.000000 0.009208 Se 34 s p 2 0.000000 0.012632 Br 35 s p 2 0.000000 0.016646 Kr 36 s p 2 0.000000 0.021299 Rb 37 s p 2 0.000000 0.029330 Sr 38 s p 2 0.000000 0.038614 Y 39 s p d 3 0.000000 0.048237 0.001442 Zr 40 s p d 3 0.000000 0.058686 0.002134 Nb 41 s p d 3 0.000000 0.069149 0.002554 Mo 42 s p d 3 0.000000 0.081638 0.003354 Tc 43 s p d 3 0.000000 0.096648 0.004689 Ru 44 s p d 3 0.000000 0.110458 0.005260 Rh 45 s p d 3 0.000000 0.126974 0.006385 Pd 45 s p d 3 0.000000 0.143804 0.007067 Ag 46 s p d 3 0.000000 0.164680 0.009020 Cd 47 s p d 3 0.000000 0.188027 0.011248 In 48 s p 2 0.000000 0.010318 Sn 49 s p 2 0.000000 0.014687 Sb 51 s p 2 0.000000 0.020050 Te 52 s p 2 0.000000 0.026076 I 53 s p 2 0.000000 0.032819 Xe 54 s p 2 0.000000 0.040329 Cs 55 s p 2 0.000000 0.053231 Ba 56 s p 2 0.000000 0.067507 La 57 s p d f 4 0.000000 0.081524 0.003056 0.002883 Ce 58 s p d f 4 0.000000 0.089015 0.004435 0.003459 Pr 59 s p d f 4 0.000000 0.096628 0.003473 0.004062 Nd 60 s p d f 4 0.000000 0.104454 0.003656 0.004702 Pm 61 s p d f 4 0.000000 0.112550 0.003825 0.005383 Sm 62 s p d f 4 0.000000 0.120959 0.003984 0.006110 Eu 63 s p d f 4 0.000000 0.129712 0.004133 0.006885 Gd 64 s p d f 4 0.000000 0.138840 0.004272 0.007712 Tb 65 s p d f 4 0.000000 0.148371 0.004401 0.008593 Dy 66 s p d f 4 0.000000 0.158330 0.004521 0.009531 Ho 67 s p d f 4 0.000000 0.168743 0.004632 0.010527 Er 68 s p d f 4 0.000000 0.179638 0.004733 0.011585 Tm 69 s p d f 4 0.000000 0.191041 0.004823 0.012706 Yb 70 s p d f 4 0.000000 0.202981 0.004905 0.013893 Lu 71 s p d 3 0.000000 0.215484 0.004974 Hf 72 s p d 3 0.000000 0.242776 0.007014 Ta 73 s p d 3 0.000000 0.272703 0.009113 W 74 s p d 3 0.000000 0.305220 0.011328 Re 75 s p d 3 0.000000 0.340355 0.013685 Os 76 s p d 3 0.000000 0.378177 0.016201 Ir 77 s p d 3 0.000000 0.418774 0.018888 Pt 78 s p d 3 0.000000 0.458688 0.020429 Au 79 s p d 3 0.000000 0.504948 0.023402 Hg 80 s p d 3 0.000000 0.558360 0.028067 Tl 81 s p 2 0.000000 0.032763 Pb 82 s p 2 0.000000 0.046128 Bi 83 s p 2 0.000000 0.060456 Po 84 s p 2 0.000000 0.075980 At 85 s p 2 0.000000 0.092821 Rn 86 s p 2 0.000000 0.111067 Fr 87 s p 2 0.000000 0.141911 Ra 88 s p 2 0.000000 0.175003 Ac 89 s p d f 4 0.000000 0.141260 0.005862 0.000000 Th 90 s p d f 4 0.000000 0.174196 0.008144 0.050374 Pa 91 s p d f 4 0.000000 0.207118 0.007237 0.061409 U 92 s p d f 4 0.000000 0.244961 0.007678 0.073135 Np 93 s p d f 4 0.000000 0.000000 0.000000 0.000000 Pu 94 s p d f 4 0.000000 0.000000 0.000000 0.000000 Am 95 s p d f 4 0.000000 0.000000 0.000000 0.000000 Cm 96 s p d f 4 0.000000 0.000000 0.000000 0.000000 Bk 97 s p d f 4 0.000000 0.000000 0.000000 0.000000 Cf 98 s p d f 4 0.000000 0.000000 0.000000 0.000000 Es 99 s p d f 4 0.000000 0.000000 0.000000 0.000000 Fm 100 s p d f 4 0.000000 0.000000 0.000000 0.000000 Md 101 s p d f 4 0.000000 0.000000 0.000000 0.000000 No 102 s p d f 4 0.000000 0.000000 0.000000 0.000000 Lr 103 s p d 3 0.000000 0.551552 0.009327 Rf 104 s p d 3 0.000000 0.612087 0.013068 Db 105 s p d 3 0.000000 0.677678 0.016734 Sg 106 s p d 3 0.000000 0.748400 0.020474 Bh 107 s p d 3 0.000000 0.824425 0.024347 Hs 108 s p d 3 0.000000 0.905992 0.028383 Mt 109 s p d 3 0.000000 0.993387 0.033812 Ds 110 s p d 3 0.000000 1.086945 0.041641 Rg 111 s p d 3 0.000000 1.187045 0.041641 Cn 112 s p d 3 0.000000 1.294108 0.048618 Nh 113 s p 2 0.000000 0.093310 Fl 114 s p 2 0.000000 0.125507 Mc 115 s p 2 0.000000 0.159595 Lv 116 s p 2 0.000000 0.196282 Ts 117 s p 2 0.000000 0.235978 Og 118 s p 2 0.000000 0.278994 Lanthanides La 57 s p d f 4 0.000000 0.081524 0.003056 0.002883 Ce 58 s p d f 4 0.000000 0.089015 0.004435 0.003459 Pr 59 s p d f 4 0.000000 0.096628 0.003473 0.004062 Nd 60 s p d f 4 0.000000 0.104454 0.003656 0.004702 Pm 61 s p d f 4 0.000000 0.112550 0.003825 0.005383 Sm 62 s p d f 4 0.000000 0.120959 0.003984 0.006110 Eu 63 s p d f 4 0.000000 0.129712 0.004133 0.006885 Gd 64 s p d f 4 0.000000 0.138840 0.004272 0.007712 Tb 65 s p d f 4 0.000000 0.148371 0.004401 0.008593 Dy 66 s p d f 4 0.000000 0.158330 0.004521 0.009531 Ho 67 s p d f 4 0.000000 0.168743 0.004632 0.010527 Er 68 s p d f 4 0.000000 0.179638 0.004733 0.011585 Tm 69 s p d f 4 0.000000 0.191041 0.004823 0.012706 Yb 70 s p d f 4 0.000000 0.202981 0.004905 0.013893 Actinides Ac 89 s p d f 4 0.000000 0.141260 0.005862 Th 90 s p d f 4 0.000000 0.174196 0.008144 0.050374 Pa 91 s p d f 4 0.000000 0.207118 0.007237 0.061409 U 92 s p d f 4 0.000000 0.244961 0.007678 0.073135 Np 93 s p d f 4 0.000000 0.000000 0.000000 Pu 94 s p d f 4 0.000000 0.000000 0.000000 Am 95 s p d f 4 0.000000 0.000000 0.000000 Cm 96 s p d f 4 0.000000 0.000000 0.000000 Bk 97 s p d f 4 0.000000 0.000000 0.000000 Cf 98 s p d f 4 0.000000 0.000000 0.000000 Es 99 s p d f 4 0.000000 0.000000 0.000000 Fm 100 s p d f 4 0.000000 0.000000 0.000000 Md 101 s p d f 4 0.000000 0.000000 0.000000 No 102 s p d f 4 0.000000 0.000000 0.000000