(1s 2 2s 2 2p 5 4p 1 ) 3 D S 6+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3241.
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 | 4p- electron | |
| 1 | 2p | 7.526011 | .18707026 |
| 2 | 3p | 1.359751 | 2.50521431 |
| 3 | 4p | 2.978098 | -1.34745669 |
| 4 | 5p | 5.355038 | -.16309653 |
| 5 | 3p | 14.665847 | -.00659879 |
| 6 | 5p | 1.566179 | -.80001478 |
| 7 | 4p | 20.640111 | .00178098 |
| 8 | 3p | 29.906378 | .00024692 |
| 9 | 4p | .548758 | -.00036007 |
| ORB.ENERGY,a.u. | -1.844700 | ||
| NORM | .999999 | < R > | 2.726673 | < R2 > | 8.408614 | < 1/R > | .516957 | < 1/R**2 > | .792971 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 5.363613 | 1.20450455 |
| 2 | 3p | 6.321964 | -.27742438 |
| 3 | 2p | 12.197056 | .07072781 |
| 4 | 4p | 14.672974 | .01199096 |
| 5 | 5p | 2.304528 | -.00075119 |
| 6 | 4p | 3.133139 | .00100606 |
| 7 | 4p | 65.569258 | .00001894 |
| ORB.ENERGY,a.u. | -11.524000 | ||
| NORM | 1.000000 | < R > | .420313 | < R2 > | .217627 | < 1/R > | 3.069278 | < 1/R**2 > | 13.041828 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.877952 | .38211182 |
| 2 | 2s | 6.649516 | -.83792178 |
| 3 | 3s | 5.965298 | -.30322995 |
| 4 | 4s | 24.373985 | .00201567 |
| 5 | 3s | 16.304824 | .00906148 |
| 6 | 5s | 44.232952 | .00013651 |
| 7 | 5s | 5.219131 | -.00471687 |
| 8 | 4s | 3.505672 | .00134498 |
| ORB.ENERGY,a.u. | -12.649000 | ||
| NORM | 1.000000 | < R > | .462917 | < R2 > | .252970 | < 1/R > | 3.157780 | < 1/R**2 > | 40.891232 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.177843 | .92275490 |
| 2 | 1s | 22.251717 | .07351059 |
| 3 | 2s | 9.352561 | .02084058 |
| 4 | 3s | 11.607329 | -.02141688 |
| 5 | 4s | 14.417383 | .01070264 |
| 6 | 5s | 38.352455 | .00073781 |
| 7 | 4s | 86.666986 | -.00003672 |
| ORB.ENERGY,a.u. | -95.404000 |
| NORM | 1.000000 | < R > | .097019 | < R2 > | .012644 | < 1/R > | 15.579756 | < 1/R**2 > | 489.454000 |
Total Energy= -379.11980162 a.u.
Kinetic Energy= 379.12796980 a.u.
Potential Energy= -758.24777141 a.u.
Virial Ratio = -1.99997846