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gerrit.avm99963.com / edu / college-misc / refs/heads/master / . / quad12 / labmoderna / p5 / dades / sodium.txt
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Adrià Vilanova Martíneze5315f72023-04-18 18:43:50 +0200[diff] [blame]1Results from the sodium.f program. Dirac equation with empirical V(r)
2Adapted from Albright et al., J. Phys. B: At. Mol. Opt. Phys. 26 (1993) 337-344
3
4 V(r) = Vcore(DHFS) + Vex(Furness&McCarthy) + Vpol(fitted)
5
6 E = binding energy
7 Etr = transition energy to ground state, and NIST value when available
8 %error = percent difference of Etr and NIST experimental value
9
10n= 3, l=0, j=1/2, E=-5.13908927E+00 eV, Etr= 0.00000000E+00 eV, %error= 0.0E+00
11 0.00000000E+00 NIST
12n= 4, l=0, j=1/2, E=-1.94772659E+00 eV, Etr= 3.19136267E+00 eV, %error= 3.0E-04
13 3.19135312E+00 NIST
14n= 5, l=0, j=1/2, E=-1.02274492E+00 eV, Etr= 4.11634435E+00 eV, %error=-3.5E-04
15 4.11635880E+00 NIST
16n= 6, l=0, j=1/2, E=-6.29470192E-01 eV, Etr= 4.50961908E+00 eV, %error=-2.4E-04
17 4.50962985E+00 NIST
18n= 7, l=0, j=1/2, E=-4.26201533E-01 eV, Etr= 4.71288774E+00 eV, %error=-1.0E-04
19 4.71289252E+00 NIST
20n= 8, l=0, j=1/2, E=-3.07610213E-01 eV, Etr= 4.83147906E+00 eV, %error=-7.4E-06
21 4.83147941E+00 NIST
22n= 9, l=0, j=1/2, E=-2.32430583E-01 eV, Etr= 4.90665869E+00 eV, %error= 5.4E-05
23 4.90665604E+00 NIST
24n=10, l=0, j=1/2, E=-1.81791472E-01 eV, Etr= 4.95729780E+00 eV, %error= 8.3E-05
25 4.95729371E+00 NIST
26n=11, l=0, j=1/2, E=-1.46065891E-01 eV, Etr= 4.99302338E+00 eV, %error= 1.3E-04
27 4.99301672E+00 NIST
28n=12, l=0, j=1/2, E=-1.19923926E-01 eV, Etr= 5.01916534E+00 eV, %error= 1.6E-04
29 5.01915754E+00 NIST
30n= 3, l=1, j=1/2, E=-3.03702473E+00 eV, Etr= 2.10206454E+00 eV, %error=-1.1E-02
31 2.10229716E+00 NIST
32n= 3, l=1, j=3/2, E=-3.03439178E+00 eV, Etr= 2.10469748E+00 eV, %error= 1.3E-02
33 2.10442918E+00 NIST
34n= 4, l=1, j=1/2, E=-1.38656221E+00 eV, Etr= 3.75252706E+00 eV, %error=-2.7E-03
35 3.75262850E+00 NIST
36n= 4, l=1, j=3/2, E=-1.38571427E+00 eV, Etr= 3.75337500E+00 eV, %error= 1.4E-03
37 3.75332158E+00 NIST
38n= 5, l=1, j=1/2, E=-7.94722157E-01 eV, Etr= 4.34436711E+00 eV, %error=-2.0E-03
39 4.34445343E+00 NIST
40n= 5, l=1, j=3/2, E=-7.94348492E-01 eV, Etr= 4.34474078E+00 eV, %error=-4.4E-04
41 4.34475969E+00 NIST
42n= 6, l=1, j=1/2, E=-5.14990278E-01 eV, Etr= 4.62409899E+00 eV, %error=-1.2E-03
43 4.62415437E+00 NIST
44n= 6, l=1, j=3/2, E=-5.14793911E-01 eV, Etr= 4.62429536E+00 eV, %error=-4.1E-04
45 4.62431423E+00 NIST
46n= 7, l=1, j=1/2, E=-3.60752650E-01 eV, Etr= 4.77833662E+00 eV, %error=-7.7E-04
47 4.77837326E+00 NIST
48n= 7, l=1, j=3/2, E=-3.60637044E-01 eV, Etr= 4.77845222E+00 eV, %error=-3.0E-04
49 4.77846633E+00 NIST
50n= 8, l=1, j=1/2, E=-2.66736195E-01 eV, Etr= 4.87235307E+00 eV, %error=-4.4E-04
51 4.87237432E+00 NIST
52n= 8, l=1, j=3/2, E=-2.66662508E-01 eV, Etr= 4.87242676E+00 eV, %error=-1.7E-04
53 4.87243513E+00 NIST
54n= 9, l=1, j=1/2, E=-2.05213882E-01 eV, Etr= 4.93387539E+00 eV, %error=-2.3E-04
55 4.93388654E+00 NIST
56n= 9, l=1, j=3/2, E=-2.05164072E-01 eV, Etr= 4.93392520E+00 eV, %error=-4.8E-05
57 4.93392757E+00 NIST
58n=10, l=1, j=1/2, E=-1.62764618E-01 eV, Etr= 4.97632465E+00 eV, %error=-1.1E-04
59 4.97633018E+00 NIST
60n=10, l=1, j=3/2, E=-1.62729392E-01 eV, Etr= 4.97635988E+00 eV, %error= 1.6E-05
61 4.97635906E+00 NIST
62n=11, l=1, j=1/2, E=-1.32245887E-01 eV, Etr= 5.00684338E+00 eV, %error=-2.3E-05
63 5.00684455E+00 NIST
64n=11, l=1, j=3/2, E=-1.32220067E-01 eV, Etr= 5.00686920E+00 eV, %error= 6.7E-05
65 5.00686587E+00 NIST
66n=12, l=1, j=1/2, E=-1.09571414E-01 eV, Etr= 5.02951785E+00 eV, %error= 3.6E-05
67 5.02951604E+00 NIST
68n=12, l=1, j=3/2, E=-1.09551929E-01 eV, Etr= 5.02953734E+00 eV, %error= 1.0E-04
69 5.02953217E+00 NIST
70n= 3, l=2, j=3/2, E=-1.52211665E+00 eV, Etr= 3.61697262E+00 eV, %error=-1.2E-04
71 3.61697698E+00 NIST
72n= 3, l=2, j=5/2, E=-1.52211065E+00 eV, Etr= 3.61697862E+00 eV, %error= 2.2E-04
73 3.61697078E+00 NIST
74n= 4, l=2, j=3/2, E=-8.55599230E-01 eV, Etr= 4.28349004E+00 eV, %error=-2.5E-04
75 4.28350078E+00 NIST
76n= 4, l=2, j=5/2, E=-8.55596468E-01 eV, Etr= 4.28349280E+00 eV, %error=-8.5E-05
77 4.28349644E+00 NIST
78n= 5, l=2, j=3/2, E=-5.47120236E-01 eV, Etr= 4.59196903E+00 eV, %error=-1.2E-04
79 4.59197445E+00 NIST
80n= 5, l=2, j=5/2, E=-5.47118765E-01 eV, Etr= 4.59197050E+00 eV, %error=-3.2E-05
81 4.59197198E+00 NIST
82n= 6, l=2, j=3/2, E=-3.79675276E-01 eV, Etr= 4.75941399E+00 eV, %error=-1.3E-05
83 4.75941461E+00 NIST
84n= 6, l=2, j=5/2, E=-3.79674408E-01 eV, Etr= 4.75941486E+00 eV, %error= 3.9E-05
85 4.75941300E+00 NIST
86n= 7, l=2, j=3/2, E=-2.78787354E-01 eV, Etr= 4.86030191E+00 eV, %error= 1.2E-04
87 4.86029586E+00 NIST
88n= 7, l=2, j=5/2, E=-2.78786801E-01 eV, Etr= 4.86030247E+00 eV, %error= 1.4E-04
89 4.86029586E+00 NIST
90n= 8, l=2, j=3/2, E=-2.13350122E-01 eV, Etr= 4.92573915E+00 eV, %error= 1.7E-04
91 4.92573095E+00 NIST
92n= 8, l=2, j=5/2, E=-2.13349748E-01 eV, Etr= 4.92573952E+00 eV, %error= 1.7E-04
93 4.92573095E+00 NIST
94n= 9, l=2, j=3/2, E=-1.68511272E-01 eV, Etr= 4.97057800E+00 eV, %error= 2.6E-04
95 4.97056497E+00 NIST
96n= 9, l=2, j=5/2, E=-1.68511009E-01 eV, Etr= 4.97057826E+00 eV, %error= 2.7E-04
97 4.97056497E+00 NIST
98n=10, l=2, j=3/2, E=-1.36453091E-01 eV, Etr= 5.00263618E+00 eV, %error= 1.6E-04
99 5.00262821E+00 NIST
100n=10, l=2, j=5/2, E=-1.36452898E-01 eV, Etr= 5.00263637E+00 eV, %error= 1.7E-04
101 5.00262785E+00 NIST
102n=11, l=2, j=3/2, E=-1.12742870E-01 eV, Etr= 5.02634640E+00 eV, %error= 3.0E-04
103 5.02633114E+00 NIST
104n=11, l=2, j=5/2, E=-1.12742725E-01 eV, Etr= 5.02634654E+00 eV, %error= 3.1E-04
105 5.02633090E+00 NIST
106n=12, l=2, j=3/2, E=-9.47152487E-02 eV, Etr= 5.04437402E+00 eV, %error= ???????
107n=12, l=2, j=5/2, E=-9.47151365E-02 eV, Etr= 5.04437413E+00 eV, %error= ???????
108n= 4, l=3, j=5/2, E=-8.50868313E-01 eV, Etr= 4.28822096E+00 eV, %error=-2.5E-04
109 4.28823157E+00 NIST
110n= 4, l=3, j=7/2, E=-8.50857891E-01 eV, Etr= 4.28823138E+00 eV, %error=-4.6E-06
111 4.28823157E+00 NIST
112n= 5, l=3, j=5/2, E=-5.44531282E-01 eV, Etr= 4.59455799E+00 eV, %error=-1.1E-04
113 4.59456294E+00 NIST
114n= 5, l=3, j=7/2, E=-5.44519422E-01 eV, Etr= 4.59456985E+00 eV, %error= 1.5E-04
115 4.59456294E+00 NIST
116n= 6, l=3, j=5/2, E=-3.78126497E-01 eV, Etr= 4.76096277E+00 eV, %error=-9.1E-05
117 4.76096709E+00 NIST
118n= 6, l=3, j=7/2, E=-3.78115837E-01 eV, Etr= 4.76097343E+00 eV, %error= 1.3E-04
119 4.76096709E+00 NIST
120n= 7, l=3, j=5/2, E=-2.77793652E-01 eV, Etr= 4.86129562E+00 eV, %error= 3.4E-05
121 4.86129398E+00 NIST
122n= 7, l=3, j=7/2, E=-2.77784777E-01 eV, Etr= 4.86130449E+00 eV, %error= 2.2E-04
123 4.86129398E+00 NIST
124n= 8, l=3, j=5/2, E=-2.12676785E-01 eV, Etr= 4.92641248E+00 eV, %error= 9.2E-05
125 4.92640797E+00 NIST
126n= 8, l=3, j=7/2, E=-2.12669589E-01 eV, Etr= 4.92641968E+00 eV, %error= 2.4E-04
127 4.92640797E+00 NIST
128n= 9, l=3, j=5/2, E=-1.68034852E-01 eV, Etr= 4.97105442E+00 eV, %error= 1.7E-04
129 4.97104593E+00 NIST
130n= 9, l=3, j=7/2, E=-1.68029058E-01 eV, Etr= 4.97106021E+00 eV, %error= 2.9E-04
131 4.97104593E+00 NIST
132n=10, l=3, j=5/2, E=-1.36104026E-01 eV, Etr= 5.00298524E+00 eV, %error= 9.1E-05
133 5.00298070E+00 NIST
134n=10, l=3, j=7/2, E=-1.36099350E-01 eV, Etr= 5.00298992E+00 eV, %error= 1.8E-04
135 5.00298070E+00 NIST
136n=11, l=3, j=5/2, E=-1.12479675E-01 eV, Etr= 5.02660959E+00 eV, %error= ???????
137n=11, l=3, j=7/2, E=-1.12475880E-01 eV, Etr= 5.02661339E+00 eV, %error= ???????
138n=12, l=3, j=5/2, E=-9.45119928E-02 eV, Etr= 5.04457728E+00 eV, %error= ???????
139n=12, l=3, j=7/2, E=-9.45088873E-02 eV, Etr= 5.04458038E+00 eV, %error= ???????