(1s 2 2s 2 2p 6 3s 2 3d 1 ) 2 D Al 0
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 | .348803 | 1.12534678 |
| 2 | 4d | .421561 | -.15034066 |
| 3 | 3d | 1.088667 | .13285939 |
| 4 | 4d | 1.912421 | -.02766892 |
| 5 | 5d | 1.481221 | -.05099868 |
| 6 | 3d | 4.970627 | .00123105 |
| ORB.ENERGY,a.u. | -.057936 | ||
| NORM | 1.000000 | < R > | 9.692025 | < R2 > | 109.175388 | < 1/R > | .124167 | < 1/R**2 > | .019693 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 6.300516 | -.04121507 |
| 2 | 1s | 9.822234 | .11179030 |
| 3 | 1s | 17.295792 | .00187968 |
| 4 | 2s | 4.250095 | -.27574603 |
| 5 | 3s | 1.383197 | .81712705 |
| 6 | 4s | 2.494115 | .21764189 |
| 7 | 5s | 1.156900 | .02623551 |
| 8 | 5s | 13.011799 | -.00424238 |
| 9 | 3s | 47.752796 | -.00003098 |
| ORB.ENERGY,a.u. | -.473950 | ||
| NORM | 1.000000 | < R > | 2.438755 | < R2 > | 6.857768 | < 1/R > | .538338 | < 1/R**2 > | 1.553931 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 13.541704 | .01236447 |
| 2 | 5p | 10.716420 | -.01035027 |
| 3 | 2p | 6.100051 | .54432972 |
| 4 | 3p | 4.699047 | .43364144 |
| 5 | 4p | 3.862011 | .12432798 |
| 6 | 5p | 3.090156 | .01033786 |
| 7 | 3p | 35.295217 | .00003861 |
| 8 | 4p | 1.587086 | .00062459 |
| ORB.ENERGY,a.u. | -3.027200 | ||
| NORM | 1.000000 | < R > | .600331 | < R2 > | .454963 | < 1/R > | 2.205676 | < 1/R**2 > | 6.918904 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 10.548427 | .34435605 |
| 2 | 2s | 4.447636 | -.77009239 |
| 3 | 3s | 3.927896 | -.17100562 |
| 4 | 3s | 12.616779 | .01453374 |
| 5 | 2s | 6.195746 | -.18833774 |
| 6 | 4s | 21.152580 | .00197531 |
| 7 | 5s | 3.545510 | -.00358021 |
| 8 | 5s | 89.894572 | -.00000473 |
| 9 | 4s | 2.499500 | .00027302 |
| ORB.ENERGY,a.u. | -4.716900 | ||
| NORM | 1.000000 | < R > | .619554 | < R2 > | .458106 | < 1/R > | 2.350685 | < 1/R**2 > | 22.827596 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 12.586524 | 1.01574968 |
| 2 | 2s | 17.924916 | -.02458735 |
| 3 | 3s | 8.778739 | .02364001 |
| 4 | 4s | 41.146976 | -.00021201 |
| 5 | 4s | 29.403278 | .00036667 |
| 6 | 2s | 65.655595 | .00002896 |
| 7 | 5s | 10.828605 | -.00904985 |
| 8 | 3s | 4.258216 | .00027374 |
| 9 | 2s | 125.091516 | -.00000030 |
| ORB.ENERGY,a.u. | -57.648000 |
| NORM | 1.000000 | < R > | .120254 | < R2 > | .019457 | < 1/R > | 12.589518 | < 1/R**2 > | 320.139643 |
Total Energy= -241.73349416 a.u.
Kinetic Energy= 241.73262560 a.u.
Potential Energy= -483.46611976 a.u.
Virial Ratio = -2.00000359