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Atomic Reference Data for Electronic Structure Calculations, Polonium
Polonium (Key to notation)
84 Po [Xe] 4f14 5d10 6s2 6p4
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -20671.256539 | -20671.273855 | -22187.563959 | -22133.678779 |
| Ekin = | 20664.756110 | 20664.777505 | 25967.146314 | 25108.089737 |
| Ecoul = | 8200.970142 | 8201.187198 | 8513.424952 | 8475.713236 |
| Eenuc = | -49169.103742 | -49169.338082 | -56321.951182 | -55372.632927 |
| Exc = | -367.879049 | -367.900477 | -346.184043 | -344.848825 |
| 1s | -3050.988417 | -3050.986187 -3050.985077 | -3396.461191 | -3403.541382 |
| 2s | -517.275843 | -517.273342 -517.272837 | -613.108455 | -614.883273 |
| 2p | -498.771920 | -498.769565 -498.768755 | -589.624047 -500.624784 | -525.295428 |
| 3s | -124.783683 | -124.781300 -124.780622 | -148.867460 | -149.324361 |
| 3p | -115.898384 | -115.896049 -115.895271 | -138.203148 -118.183514 | -123.780039 |
| 3d | -99.256068 | -99.253696 -99.252982 | -100.732005 -96.479462 | -98.470041 |
| 4s | -28.422540 | -28.420459 -28.419244 | -34.587486 | -34.701600 |
| 4p | -24.481337 | -24.479291 -24.478008 | -29.921276 -24.942214 | -26.318458 |
| 4d | -17.173307 | -17.171289 -17.169952 | -17.347952 -16.413934 | -16.842077 |
| 4f | -7.206499 | -7.204524 -7.203109 | -6.489033 -6.269504 | -6.393611 |
| 5s | -5.027447 | -5.026610 -5.023183 | -6.270680 | -6.296310 |
| 5p | -3.655382 | -3.654801 -3.650884 | -4.619932 -3.623753 | -3.895750 |
| 5d | -1.386458 | -1.387693 -1.380139 | -1.296859 -1.170132 | -1.227885 |
| 6s | -0.493528 | -0.508059 -0.472876 | -0.625086 | -0.629214 |
| 6p | -0.217889 | -0.232423 -0.197575 | -0.279952 -0.189910 | -0.213472 |
84 Po+ [Xe] 4f14 5d10 6s2 6p3
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -20670.907996 | -20670.954321 | -22187.211055 | -22133.332529 |
| Ekin = | 20664.429857 | 20664.487440 | 25966.791688 | 25107.769598 |
| Ecoul = | 8175.121560 | 8175.578490 | 8486.984248 | 8449.357913 |
| Eenuc = | -49142.840153 | -49143.345608 | -56295.064926 | -55345.871965 |
| Exc = | -367.619259 | -367.674642 | -345.922066 | -344.588076 |
| 1s | -3051.301411 | -3051.296377 -3051.294463 | -3396.781593 | -3403.860403 |
| 2s | -517.587889 | -517.582402 -517.581533 | -613.427554 | -615.201227 |
| 2p | -499.084104 | -499.078867 -499.077470 | -589.943400 -500.943959 | -525.613500 |
| 3s | -125.095415 | -125.090167 -125.089000 | -149.186192 | -149.641997 |
| 3p | -116.210147 | -116.204981 -116.203640 | -138.521926 -118.502248 | -124.097689 |
| 3d | -99.567832 | -99.562596 -99.561365 | -101.050714 -96.798160 | -98.787653 |
| 4s | -28.733975 | -28.729288 -28.727193 | -34.905970 | -35.019002 |
| 4p | -24.792770 | -24.788142 -24.785932 | -30.239763 -25.260656 | -26.635833 |
| 4d | -17.484720 | -17.480141 -17.477837 | -17.666367 -16.732332 | -17.159405 |
| 4f | -7.517879 | -7.513377 -7.510940 | -6.807393 -6.587855 | -6.710892 |
| 5s | -5.337699 | -5.335318 -5.329403 | -6.588281 | -6.612854 |
| 5p | -3.965426 | -3.963512 -3.956726 | -4.937424 -3.941008 | -4.212037 |
| 5d | -1.695216 | -1.696428 -1.683298 | -1.612695 -1.485582 | -1.542578 |
| 6s | -0.778476 | -0.801588 -0.740190 | -0.923044 | -0.926999 |
| 6p | -0.484801 | -0.508375 -0.445886 | -0.561694 -0.457420 | -0.485472 |
Created October 15, 2015, Updated September 4, 2024