(1s 2 2s 2 2p 6 3s 2 5s 1 ) 2 S S 3+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2050.
N.V.Novikov // Wave Function Value Database;
http://cdfe.sinp.msu.ru/services/wftables/
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 5s- electron | |
| 1 | 1s | 12.335053 | .04115944 |
| 2 | 2s | 8.950476 | -.04744049 |
| 3 | 3s | 2.300071 | .52275963 |
| 4 | 4s | 1.295030 | -2.01606530 |
| 5 | 5s | 1.052163 | 1.61581209 |
| 6 | 5s | 31.039624 | .00004231 |
| 7 | 4s | 12.729128 | -.00645200 |
| 8 | 3s | .814620 | .55756304 |
| 9 | 3s | 6.314157 | -.11111269 |
| ORB.ENERGY,a.u. | -.497030 | ||
| NORM | .999997 | < R > | 6.098246 | < R2 > | 41.506148 | < 1/R > | .223574 | < 1/R**2 > | .457262 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 1.406774 | 2.54062129 |
| 2 | 1s | 17.483914 | .02268147 |
| 3 | 2s | 5.745435 | -1.29632237 |
| 4 | 3s | 1.684877 | -.43202423 |
| 5 | 4s | 4.779465 | -.56293598 |
| 6 | 5s | 7.717237 | -.13607913 |
| 7 | 4s | .730747 | -.00070402 |
| 8 | 3s | 44.132349 | -.00011641 |
| 9 | 2s | 82.024814 | -.00000582 |
| ORB.ENERGY,a.u. | -2.301000 | ||
| NORM | 1.000001 | < R > | 1.489218 | < R2 > | 2.519971 | < 1/R > | .911365 | < 1/R**2 > | 4.839086 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 8.786863 | .45765527 |
| 2 | 3p | 6.912525 | .48109537 |
| 3 | 5p | 5.519367 | .02834338 |
| 4 | 4p | 5.961902 | .12864206 |
| 5 | 2p | 17.874770 | .00508000 |
| 6 | 5p | 36.089893 | -.00033869 |
| 7 | 4p | 50.359373 | -.00006012 |
| 8 | 3p | 3.480561 | .00863720 |
| ORB.ENERGY,a.u. | -8.184600 | ||
| NORM | 1.000000 | < R > | .439154 | < R2 > | .239624 | < 1/R > | 2.963596 | < 1/R**2 > | 12.266987 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.070127 | .36542591 |
| 2 | 2s | 6.293463 | -.76431271 |
| 3 | 3s | 5.322091 | -.16267884 |
| 4 | 4s | 20.777850 | .00447451 |
| 5 | 2s | 5.418018 | -.19555092 |
| 6 | 3s | 20.263713 | .00490134 |
| 7 | 5s | 38.696680 | .00028262 |
| 8 | 5s | 3.744885 | -.00010745 |
| 9 | 2s | 22.779293 | .00068303 |
| 10 | 3s | 63.689152 | -.00001484 |
| ORB.ENERGY,a.u. | -10.436000 | ||
| NORM | 1.000000 | < R > | .473427 | < R2 > | .265522 | < 1/R > | 3.087410 | < 1/R**2 > | 39.228074 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 5s | 74.399674 | .00019754 |
| 2 | 5s | 7.049027 | -.00174927 |
| 3 | 2s | 26.112460 | -.00352851 |
| 4 | 3s | 114.202266 | -.00001476 |
| 5 | 1s | 15.584862 | 1.01163689 |
| 6 | 2s | 19.819394 | -.01854089 |
| 7 | 3s | 14.037351 | .01696187 |
| 8 | 4s | 59.241013 | -.00056742 |
| 9 | 4s | 6.410795 | .00245800 |
| ORB.ENERGY,a.u. | -92.967000 |
| NORM | 1.000000 | < R > | .097125 | < R2 > | .012678 | < 1/R > | 15.569125 | < 1/R**2 > | 488.935726 |
Total Energy= -393.86590017 a.u.
Kinetic Energy= 393.86589559 a.u.
Potential Energy= -787.73179576 a.u.
Virial Ratio = -2.00000001