(1s 2 2s 2 2p 6 3s 2 3p 1 4p 1 ) 3 S S 2+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3041.
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 | .485936 | .45593234 |
| 2 | 5p | 1.252845 | .76827662 |
| 3 | 4p | 2.533332 | -.36559054 |
| 4 | 2p | 7.103108 | .09939205 |
| 5 | 5p | 4.707685 | -.09844632 |
| 6 | 3p | 10.753391 | -.00725426 |
| 7 | 3p | .363397 | -.28882789 |
| 8 | 4p | 32.304839 | -.00009088 |
| 9 | 5p | .443248 | .14476571 |
| ORB.ENERGY,a.u. | -.476450 | ||
| NORM | 1.000001 | < R > | 4.508763 | < R2 > | 22.632526 | < 1/R > | .282966 | < 1/R**2 > | .221929 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 4.551542 | .32081330 |
| 2 | 2p | 1.538307 | -.49062374 |
| 3 | 3p | 2.193299 | -.66338695 |
| 4 | 2p | 8.501382 | .11227438 |
| 5 | 3p | 10.905399 | -.01585254 |
| 6 | 4p | 14.130695 | .00393796 |
| 7 | 5p | 2.343791 | .06437544 |
| 8 | 5p | 40.963723 | -.00004011 |
| ORB.ENERGY,a.u. | -1.255200 | ||
| NORM | 1.000000 | < R > | 1.664515 | < R2 > | 3.195421 | < 1/R > | .801730 | < 1/R**2 > | 1.421528 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 6.966228 | -.11028313 |
| 2 | 1s | 11.478252 | .19574150 |
| 3 | 1s | 55.538796 | .00011146 |
| 4 | 2s | 5.202316 | -.40127639 |
| 5 | 3s | 2.317844 | .93529722 |
| 6 | 4s | 3.796279 | .15322045 |
| 7 | 3s | 33.516893 | -.00062545 |
| 8 | 5s | 1.951260 | .01579706 |
| ORB.ENERGY,a.u. | -1.708600 | ||
| NORM | 1.000000 | < R > | 1.545893 | < R2 > | 2.726290 | < 1/R > | .875136 | < 1/R**2 > | 4.435935 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 19.825280 | .00304716 |
| 2 | 2p | 8.918425 | .44653972 |
| 3 | 3p | 6.903797 | .50749893 |
| 4 | 5p | 3.865736 | .00516052 |
| 5 | 4p | 5.531377 | .14933043 |
| 6 | 5p | 18.983732 | -.00022063 |
| 7 | 4p | 28.396704 | -.00038407 |
| 8 | 3p | 5.871918 | -.00069657 |
| 9 | 4p | .839489 | -.00018354 |
| ORB.ENERGY,a.u. | -7.544900 | ||
| NORM | 1.000000 | < R > | .440180 | < R2 > | .240970 | < 1/R > | 2.958709 | < 1/R**2 > | 12.232967 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.010314 | .36719344 |
| 2 | 2s | 6.304414 | -.76614613 |
| 3 | 3s | 5.325439 | -.16179386 |
| 4 | 4s | 23.923356 | .00245234 |
| 5 | 2s | 5.338163 | -.19447086 |
| 6 | 3s | 17.644376 | .00552875 |
| 7 | 4s | 3.773071 | -.00197462 |
| 8 | 5s | 46.483928 | .00011048 |
| 9 | 5s | 1.438143 | .00003083 |
| ORB.ENERGY,a.u. | -9.849800 | ||
| NORM | 1.000000 | < R > | .474484 | < R2 > | .266866 | < 1/R > | 3.080955 | < 1/R**2 > | 39.078641 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.554796 | 1.01450162 |
| 2 | 2s | 20.546581 | -.02542377 |
| 3 | 3s | 12.084988 | .02046650 |
| 4 | 4s | 16.202925 | -.00018804 |
| 5 | 4s | 31.362382 | .00163368 |
| 6 | 2s | 67.392988 | .00001810 |
| 7 | 5s | 14.495476 | -.00548031 |
| 8 | 3s | 6.559926 | .00045595 |
| 9 | 4s | 4.062736 | -.00001900 |
| ORB.ENERGY,a.u. | -92.338000 |
| NORM | 1.000000 | < R > | .097137 | < R2 > | .012682 | < 1/R > | 15.567895 | < 1/R**2 > | 488.876177 |
Total Energy= -395.56024225 a.u.
Kinetic Energy= 395.55356505 a.u.
Potential Energy= -791.11380729 a.u.
Virial Ratio = -2.00001688