(1s 2 2s 2 3d 1 ) 2 D P 10+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2232.
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 | 3.741084 | .96029877 |
| 2 | 3d | 6.012890 | .06804412 |
| 3 | 4d | 7.117640 | -.02120910 |
| 4 | 5d | 22.267643 | -.00037831 |
| 5 | 4d | 3.128046 | .00198645 |
| ORB.ENERGY,a.u. | -6.893600 | ||
| NORM | 1.000000 | < R > | .919063 | < R2 > | .970050 | < 1/R > | 1.277877 | < 1/R**2 > | 1.977533 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.669915 | .39295965 |
| 2 | 2s | 6.034755 | -.79872123 |
| 3 | 3s | 7.943040 | -.29035083 |
| 4 | 5s | 15.102959 | -.01703904 |
| 5 | 4s | 30.478306 | .00182675 |
| 6 | 5s | 4.323460 | .00017473 |
| 7 | 5s | 46.292112 | -.00024227 |
| ORB.ENERGY,a.u. | -19.171000 | ||
| NORM | 1.000000 | < R > | .448350 | < R2 > | .235010 | < 1/R > | 3.276243 | < 1/R**2 > | 43.273922 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 14.192808 | .93862877 |
| 2 | 1s | 22.835679 | .06006485 |
| 3 | 2s | 15.448125 | .01963387 |
| 4 | 3s | 17.058817 | -.01682007 |
| 5 | 5s | 32.811054 | .00094494 |
| 6 | 4s | 72.751203 | -.00008003 |
| 7 | 5s | 5.188797 | .00000622 |
| ORB.ENERGY,a.u. | -96.666000 |
| NORM | 1.000000 | < R > | .102727 | < R2 > | .014123 | < 1/R > | 14.670755 | < 1/R**2 > | 433.047359 |
Total Energy= -265.40234142 a.u.
Kinetic Energy= 265.39280368 a.u.
Potential Energy= -530.79514511 a.u.
Virial Ratio = -2.00003594