(1s 2 2s 2 2p 1 3d 1 ) 3 P C 0
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3132.
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 | 3d- electron | |
| 1 | 3d | .331235 | .97390655 |
| 2 | 3d | 1.713672 | .00891953 |
| 3 | 4d | .351539 | .02477443 |
| 4 | 5d | 1.547877 | .00372031 |
| ORB.ENERGY,a.u. | -.054885 | ||
| NORM | 1.000000 | < R > | 10.591750 | < R2 > | 128.386358 | < 1/R > | .110622 | < 1/R**2 > | .014872 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 1.589184 | .81785757 |
| 2 | 2p | 2.566413 | .22964124 |
| 3 | 2p | 6.592910 | .01031528 |
| 4 | 3p | 2.692495 | -.05316515 |
| 5 | 4p | 1.469090 | .03981573 |
| 6 | 4p | 10.300437 | -.00054724 |
| 7 | 5p | .544071 | .00029492 |
| ORB.ENERGY,a.u. | -.710060 | ||
| NORM | 1.000000 | < R > | 1.471298 | < R2 > | 2.684751 | < 1/R > | .885753 | < 1/R**2 > | 1.104534 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 5.579495 | .24032037 |
| 2 | 2s | 1.558741 | -.75797585 |
| 3 | 3s | 2.864544 | -.27247968 |
| 4 | 4s | 11.546565 | .00229573 |
| 5 | 5s | 5.896439 | -.02796859 |
| 6 | 5s | 1.806195 | .02619263 |
| 7 | 4s | 27.947775 | .00002975 |
| 8 | 4s | 1.265775 | -.00334997 |
| ORB.ENERGY,a.u. | -1.056900 | ||
| NORM | 1.000000 | < R > | 1.475953 | < R2 > | 2.591248 | < 1/R > | .960954 | < 1/R**2 > | 3.714790 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 5.212926 | .71609960 |
| 2 | 1s | 8.200615 | .22615303 |
| 3 | 1s | 2.379869 | .00351203 |
| 4 | 2s | 6.450566 | .08053518 |
| 5 | 3s | 6.780092 | -.01401964 |
| 6 | 4s | 10.925961 | .00565256 |
| 7 | 5s | 42.346848 | -.00002664 |
| ORB.ENERGY,a.u. | -11.576000 |
| NORM | 1.000000 | < R > | .268104 | < R2 > | .096881 | < 1/R > | 5.668472 | < 1/R**2 > | 65.302260 |
Total Energy= -37.34904773 a.u.
Kinetic Energy= 37.34710770 a.u.
Potential Energy= -74.69615543 a.u.
Virial Ratio = -2.00005195