(1s 2 2s 2 2p 6 3s 1 4p 1 ) 3 P Al +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3141.
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 | 4p- electron | |
| 1 | 2p | .315619 | .30713216 |
| 2 | 2p | 5.265760 | .09817066 |
| 3 | 3p | 8.016190 | -.01591696 |
| 4 | 4p | 1.590381 | -.43017066 |
| 5 | 5p | .803684 | .86780378 |
| 6 | 5p | 3.090011 | -.08907042 |
| 7 | 4p | 13.034241 | .00179682 |
| 8 | 5p | 21.209976 | -.00020369 |
| 9 | 3p | .268482 | -.15732226 |
| 10 | 4p | .268249 | .05621883 |
| ORB.ENERGY,a.u. | -.206600 | ||
| NORM | 1.000000 | < R > | 6.949541 | < R2 > | 54.292624 | < 1/R > | .190033 | < 1/R**2 > | .105991 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 1.172640 | -.17756228 |
| 2 | 1s | 4.349616 | .29740581 |
| 3 | 1s | 15.309127 | .01316132 |
| 4 | 2s | 5.629199 | -.43580941 |
| 5 | 3s | 1.542251 | .90574607 |
| 6 | 4s | 2.469677 | .25480215 |
| 7 | 5s | 6.373380 | -.05441329 |
| 8 | 4s | 23.270545 | .00015514 |
| 9 | 3s | 89.620146 | .00000422 |
| ORB.ENERGY,a.u. | -.645030 | ||
| NORM | 1.000000 | < R > | 2.244233 | < R2 > | 5.735312 | < 1/R > | .586845 | < 1/R**2 > | 1.900187 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 6.185285 | .52718165 |
| 2 | 3p | 4.988119 | .39053450 |
| 3 | 4p | 4.322552 | .16751805 |
| 4 | 5p | 3.644475 | .03172820 |
| 5 | 2p | 13.531541 | .01238650 |
| 6 | 5p | 10.658600 | -.01030745 |
| 7 | 4p | 52.816814 | .00001883 |
| 8 | 3p | 1.856125 | .00139325 |
| 9 | 5p | .641019 | .00003771 |
| ORB.ENERGY,a.u. | -3.330400 | ||
| NORM | 1.000000 | < R > | .598817 | < R2 > | .452040 | < 1/R > | 2.209158 | < 1/R**2 > | 6.936496 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 10.690617 | .33730170 |
| 2 | 2s | 5.116694 | -.79682451 |
| 3 | 3s | 4.183612 | -.33035246 |
| 4 | 4s | 17.129147 | .00813633 |
| 5 | 3s | 19.328788 | .00274183 |
| 6 | 2s | .914108 | -.02105388 |
| 7 | 5s | 34.790273 | .00025899 |
| 8 | 4s | 1.245496 | .04022300 |
| 9 | 5s | 1.416370 | -.02381470 |
| ORB.ENERGY,a.u. | -5.072000 | ||
| NORM | 1.000000 | < R > | .619965 | < R2 > | .458806 | < 1/R > | 2.349230 | < 1/R**2 > | 22.801418 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 12.586493 | 1.01574663 |
| 2 | 2s | 17.930361 | -.02459226 |
| 3 | 3s | 8.781816 | .02363130 |
| 4 | 4s | 40.840403 | -.00021262 |
| 5 | 4s | 29.523604 | .00036482 |
| 6 | 2s | 64.118210 | .00003116 |
| 7 | 5s | 10.824196 | -.00904487 |
| 8 | 3s | 4.442642 | .00029195 |
| 9 | 2s | 148.430909 | -.00000015 |
| ORB.ENERGY,a.u. | -58.021000 |
| NORM | 1.000000 | < R > | .120257 | < R2 > | .019458 | < 1/R > | 12.589377 | < 1/R**2 > | 320.135029 |
Total Energy= -241.23376271 a.u.
Kinetic Energy= 241.23729021 a.u.
Potential Energy= -482.47105291 a.u.
Virial Ratio = -1.99998538