(1s 2 2s 2 2p 1 4d 1 ) 3 P O 2+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3142.
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 | 4d- electron | |
| 1 | 3d | .730241 | 2.61166739 |
| 2 | 4d | .768607 | -3.09400806 |
| 3 | 3d | 2.860422 | .03077121 |
| 4 | 5d | 1.418726 | -.07597077 |
| 5 | 4d | 18.843199 | .00002294 |
| 6 | 5d | .651772 | -.02625252 |
| ORB.ENERGY,a.u. | -.287710 | ||
| NORM | .999999 | < R > | 6.766249 | < R2 > | 52.654499 | < 1/R > | .199130 | < 1/R**2 > | .067323 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 2.623361 | .82737731 |
| 2 | 2p | 4.051810 | .18143310 |
| 3 | 2p | 9.498218 | .00690379 |
| 4 | 3p | 4.774313 | -.02189639 |
| 5 | 4p | 2.618260 | .03783995 |
| 6 | 4p | 13.451562 | -.00075407 |
| 7 | 5p | .876371 | -.00026530 |
| ORB.ENERGY,a.u. | -2.609700 | ||
| NORM | 1.000000 | < R > | .910467 | < R2 > | 1.015373 | < 1/R > | 1.409239 | < 1/R**2 > | 2.740340 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 7.290610 | .28772193 |
| 2 | 2s | 2.413946 | -.76654565 |
| 3 | 3s | 4.077336 | -.28630544 |
| 4 | 4s | 13.639161 | .00079865 |
| 5 | 5s | 8.257825 | -.02076631 |
| 6 | 5s | 2.826734 | .03173075 |
| 7 | 4s | 16.162087 | .00104666 |
| 8 | 4s | .800442 | .00008523 |
| ORB.ENERGY,a.u. | -3.121400 | ||
| NORM | 1.000000 | < R > | .984013 | < R2 > | 1.141091 | < 1/R > | 1.460061 | < 1/R**2 > | 8.632367 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 7.355646 | .73317097 |
| 2 | 1s | 10.722333 | .19845933 |
| 3 | 1s | 3.587628 | .00390706 |
| 4 | 2s | 7.715058 | .09867483 |
| 5 | 3s | 8.678421 | -.02316550 |
| 6 | 4s | 14.549969 | .00528418 |
| 7 | 5s | 28.270224 | .00015034 |
| ORB.ENERGY,a.u. | -23.032000 |
| NORM | 1.000000 | < R > | .197789 | < R2 > | .052603 | < 1/R > | 7.660472 | < 1/R**2 > | 118.808427 |
Total Energy= -71.38642765 a.u.
Kinetic Energy= 71.38242150 a.u.
Potential Energy= -142.76884915 a.u.
Virial Ratio = -2.00005612