| Atomic Reference Data for Electronic Structure Calculations |
|
| Polonium; Po [Xe] 4f14 5d10 6s2 6p4 |
|
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 |
-3396.461191 |
-3403.541382 |
|
|
|
-3050.985077 |
|
|
|
| 2s |
-517.275843 |
-517.273342 |
-613.108455 |
-614.883273 |
|
|
|
-517.272837 |
|
|
|
| 2p |
-498.771920 |
-498.769565 |
-589.624047 |
-525.295428 |
|
|
|
-498.768755 |
-500.624784 |
|
|
| 3s |
-124.783683 |
-124.781300 |
-148.867460 |
-149.324361 |
|
|
|
-124.780622 |
|
|
|
| 3p |
-115.898384 |
-115.896049 |
-138.203148 |
-123.780039 |
|
|
|
-115.895271 |
-118.183514 |
|
|
| 3d |
-99.256068 |
-99.253696 |
-100.732005 |
-98.470041 |
|
|
|
-99.252982 |
-96.479462 |
|
|
| 4s |
-28.422540 |
-28.420459 |
-34.587486 |
-34.701600 |
|
|
|
-28.419244 |
|
|
|
| 4p |
-24.481337 |
-24.479291 |
-29.921276 |
-26.318458 |
|
|
|
-24.478008 |
-24.942214 |
|
|
| 4d |
-17.173307 |
-17.171289 |
-17.347952 |
-16.842077 |
|
|
|
-17.169952 |
-16.413934 |
|
|
| 4f |
-7.206499 |
-7.204524 |
-6.489033 |
-6.393611 |
|
|
|
-7.203109 |
-6.269504 |
|
|
| 5s |
-5.027447 |
-5.026610 |
-6.270680 |
-6.296310 |
|
|
|
-5.023183 |
|
|
|
| 5p |
-3.655382 |
-3.654801 |
-4.619932 |
-3.895750 |
|
|
|
-3.650884 |
-3.623753 |
|
|
| 5d |
-1.386458 |
-1.387693 |
-1.296859 |
-1.227885 |
|
|
|
-1.380139 |
-1.170132 |
|
|
| 6s |
-0.493528 |
-0.508059 |
-0.625086 |
-0.629214 |
|
|
|
-0.472876 |
|
|
|
| 6p |
-0.217889 |
-0.232423 |
-0.279952 |
-0.213472 |
|
|
|
-0.197575 |
-0.189910 |
|
|
| Polonium; Po+ [Xe] 4f14 5d10 6s2 6p3 |
|
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 |
-3396.781593 |
-3403.860403 |
|
|
|
-3051.294463 |
|
|
|
| 2s |
-517.587889 |
-517.582402 |
-613.427554 |
-615.201227 |
|
|
|
-517.581533 |
|
|
|
| 2p |
-499.084104 |
-499.078867 |
-589.943400 |
-525.613500 |
|
|
|
-499.077470 |
-500.943959 |
|
|
| 3s |
-125.095415 |
-125.090167 |
-149.186192 |
-149.641997 |
|
|
|
-125.089000 |
|
|
|
| 3p |
-116.210147 |
-116.204981 |
-138.521926 |
-124.097689 |
|
|
|
-116.203640 |
-118.502248 |
|
|
| 3d |
-99.567832 |
-99.562596 |
-101.050714 |
-98.787653 |
|
|
|
-99.561365 |
-96.798160 |
|
|
| 4s |
-28.733975 |
-28.729288 |
-34.905970 |
-35.019002 |
|
|
|
-28.727193 |
|
|
|
| 4p |
-24.792770 |
-24.788142 |
-30.239763 |
-26.635833 |
|
|
|
-24.785932 |
-25.260656 |
|
|
| 4d |
-17.484720 |
-17.480141 |
-17.666367 |
-17.159405 |
|
|
|
-17.477837 |
-16.732332 |
|
|
| 4f |
-7.517879 |
-7.513377 |
-6.807393 |
-6.710892 |
|
|
|
-7.510940 |
-6.587855 |
|
|
| 5s |
-5.337699 |
-5.335318 |
-6.588281 |
-6.612854 |
|
|
|
-5.329403 |
|
|
|
| 5p |
-3.965426 |
-3.963512 |
-4.937424 |
-4.212037 |
|
|
|
-3.956726 |
-3.941008 |
|
|
| 5d |
-1.695216 |
-1.696428 |
-1.612695 |
-1.542578 |
|
|
|
-1.683298 |
-1.485582 |
|
|
| 6s |
-0.778476 |
-0.801588 |
-0.923044 |
-0.926999 |
|
|
|
-0.740190 |
|
|
|
| 6p |
-0.484801 |
-0.508375 |
-0.561694 |
-0.485472 |
|
|
|
-0.445886 |
-0.457420 |
|
|
