(1s 2 2s 2 2p 4 5d 1 ) 2 D Al 4+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2252.
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 | 5d- electron | |
| 1 | 3d | 1.291975 | 1.49863650 |
| 2 | 4d | 1.034255 | -4.96235826 |
| 3 | 5d | .996518 | 4.23192056 |
| 4 | 3d | 3.657974 | .02719641 |
| 5 | 5d | 5.540259 | -.00942312 |
| 6 | 4d | 10.883100 | .00094248 |
| 7 | 5d | .824785 | -.03773252 |
| 8 | 3d | 15.135470 | .00017210 |
| ORB.ENERGY,a.u. | -.506820 | ||
| NORM | 1.000005 | < R > | 6.789644 | < R2 > | 52.376725 | < 1/R > | .205910 | < 1/R**2 > | .088506 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 4.187996 | 1.23064944 |
| 2 | 3p | 4.963505 | -.30076124 |
| 3 | 2p | 10.030379 | .06626682 |
| 4 | 4p | 11.602399 | .01433728 |
| 5 | 5p | 2.683381 | .00055159 |
| 6 | 5p | 29.707311 | -.00015835 |
| ORB.ENERGY,a.u. | -6.686500 | ||
| NORM | 1.000000 | < R > | .537059 | < R2 > | .355881 | < 1/R > | 2.407177 | < 1/R**2 > | 8.046027 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 10.555699 | .36401698 |
| 2 | 2s | 5.232077 | -.84560820 |
| 3 | 3s | 4.522311 | -.30108053 |
| 4 | 4s | 15.759111 | .00977383 |
| 5 | 3s | 17.603463 | .00499330 |
| 6 | 5s | 31.234802 | .00052842 |
| 7 | 5s | 5.164619 | .01249634 |
| ORB.ENERGY,a.u. | -7.107500 | ||
| NORM | 1.000000 | < R > | .585236 | < R2 > | .404854 | < 1/R > | 2.487100 | < 1/R**2 > | 25.348393 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 12.252496 | .92403476 |
| 2 | 1s | 18.423084 | .07306559 |
| 3 | 2s | 7.092639 | .02046546 |
| 4 | 3s | 8.763988 | -.02084426 |
| 5 | 4s | 11.100381 | .00993260 |
| 6 | 5s | 30.676147 | .00085505 |
| 7 | 4s | 67.616399 | -.00005479 |
| ORB.ENERGY,a.u. | -60.759000 |
| NORM | 1.000000 | < R > | .120001 | < R2 > | .019354 | < 1/R > | 12.605697 | < 1/R**2 > | 320.768852 |
Total Energy= -230.56427040 a.u.
Kinetic Energy= 230.55437491 a.u.
Potential Energy= -461.11864531 a.u.
Virial Ratio = -2.00004292