(1s 2 2s 2 2p 4 3p 1 ) 2 S Al 4+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2031.
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 | 3p- electron | |
| 1 | 2p | 3.966313 | .29982834 |
| 2 | 3p | 1.918667 | -.85187058 |
| 3 | 4p | 2.480310 | -.22390153 |
| 4 | 4p | 46.266436 | -.00007222 |
| 5 | 2p | 7.723662 | .08007519 |
| 6 | 5p | 11.486303 | .00511417 |
| 7 | 5p | 30.565870 | -.00039865 |
| ORB.ENERGY,a.u. | -1.831500 | ||
| NORM | 1.000000 | < R > | 1.888715 | < R2 > | 4.063997 | < 1/R > | .698259 | < 1/R**2 > | 1.043372 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 4.146320 | 1.24630079 |
| 2 | 3p | 4.874420 | -.31929756 |
| 3 | 2p | 9.983010 | .06842860 |
| 4 | 4p | 11.623034 | .01404994 |
| 5 | 5p | 1.891758 | -.00046987 |
| 6 | 5p | 29.916148 | -.00016812 |
| ORB.ENERGY,a.u. | -6.206200 | ||
| NORM | 1.000000 | < R > | .537745 | < R2 > | .356829 | < 1/R > | 2.404498 | < 1/R**2 > | 8.029733 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 10.579764 | .36180043 |
| 2 | 2s | 5.230853 | -.83565592 |
| 3 | 3s | 4.631801 | -.29514746 |
| 4 | 4s | 15.768238 | .00978233 |
| 5 | 3s | 17.923830 | .00464377 |
| 6 | 5s | 30.801262 | .00057449 |
| 7 | 5s | 4.055629 | -.00523041 |
| 8 | 4s | 1.330870 | -.00004450 |
| ORB.ENERGY,a.u. | -7.107500 | ||
| NORM | 1.000000 | < R > | .586936 | < R2 > | .407511 | < 1/R > | 2.480316 | < 1/R**2 > | 25.222289 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 12.251108 | .92431769 |
| 2 | 1s | 18.450069 | .07277382 |
| 3 | 2s | 7.136661 | .02045563 |
| 4 | 3s | 8.762706 | -.02080357 |
| 5 | 4s | 11.040716 | .01005376 |
| 6 | 5s | 30.732172 | .00077050 |
| 7 | 4s | 64.895871 | -.00006232 |
| ORB.ENERGY,a.u. | -60.759000 |
| NORM | 1.000000 | < R > | .120024 | < R2 > | .019363 | < 1/R > | 12.604112 | < 1/R**2 > | 320.705968 |
Total Energy= -231.90500770 a.u.
Kinetic Energy= 231.87839592 a.u.
Potential Energy= -463.78340362 a.u.
Virial Ratio = -2.00011477