(1s 2 2s 2 2p 6 3s 2 3p 2 ) 1 S P +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 1031.
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 | 4.668232 | .33192441 |
| 2 | 2p | 1.070206 | -.55705063 |
| 3 | 3p | 2.046530 | -.41896725 |
| 4 | 2p | 11.595480 | .01873988 |
| 5 | 4p | 7.644907 | -.04659118 |
| 6 | 5p | 1.765886 | -.10723567 |
| 7 | 5p | 36.685817 | -.00012709 |
| 8 | 3p | 119.233465 | .00000254 |
| ORB.ENERGY,a.u. | -.577360 | ||
| NORM | 1.000000 | < R > | 2.214354 | < R2 > | 5.785325 | < 1/R > | .602546 | < 1/R**2 > | .813416 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 2.493327 | -.28919771 |
| 2 | 1s | 11.269617 | .14734636 |
| 3 | 2s | 5.475006 | -.16301571 |
| 4 | 3s | 1.990417 | .88638127 |
| 5 | 4s | 3.657032 | .20268955 |
| 6 | 3s | 15.461589 | .00457343 |
| 7 | 5s | 1.773864 | .09023868 |
| 8 | 4s | 52.469235 | -.00004022 |
| ORB.ENERGY,a.u. | -1.069600 | ||
| NORM | 1.000000 | < R > | 1.842101 | < R2 > | 3.910469 | < 1/R > | .727712 | < 1/R**2 > | 2.995521 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 7.930394 | .47355943 |
| 2 | 3p | 6.072025 | .49956423 |
| 3 | 4p | 4.800541 | .12641847 |
| 4 | 5p | 3.068393 | .00378929 |
| 5 | 2p | 15.316949 | .00818170 |
| 6 | 4p | 26.463134 | -.00072166 |
| 7 | 3p | 34.586643 | -.00007441 |
| 8 | 3p | 1.180564 | .00080268 |
| ORB.ENERGY,a.u. | -5.700400 | ||
| NORM | 1.000000 | < R > | .483547 | < R2 > | .292121 | < 1/R > | 2.706140 | < 1/R**2 > | 10.284080 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.198381 | .35977019 |
| 2 | 2s | 5.443698 | -.77580768 |
| 3 | 3s | 4.881417 | -.17161477 |
| 4 | 4s | 23.458232 | .00178167 |
| 5 | 2s | 6.757650 | -.17484427 |
| 6 | 3s | 15.807738 | .00841532 |
| 7 | 4s | 3.695858 | -.00475676 |
| 8 | 5s | 74.488486 | -.00001174 |
| 9 | 5s | 1.937917 | -.00018166 |
| 10 | 3s | 56.108097 | -.00001539 |
| ORB.ENERGY,a.u. | -7.776800 | ||
| NORM | 1.000000 | < R > | .515228 | < R2 > | .315319 | < 1/R > | 2.833935 | < 1/R**2 > | 33.104563 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 14.560508 | 1.01529928 |
| 2 | 2s | 19.691443 | -.02551294 |
| 3 | 3s | 11.156377 | .01967669 |
| 4 | 4s | 53.470911 | -.00001701 |
| 5 | 4s | 29.756708 | .00125508 |
| 6 | 2s | 59.111555 | .00003552 |
| 7 | 5s | 13.203935 | -.00536391 |
| 8 | 3s | 6.763587 | .00076377 |
| 9 | 4s | 2.376605 | -.00000974 |
| ORB.ENERGY,a.u. | -79.654000 |
| NORM | 1.000000 | < R > | .103800 | < R2 > | .014487 | < 1/R > | 14.573954 | < 1/R**2 > | 428.624474 |
Total Energy= -340.34643109 a.u.
Kinetic Energy= 340.22276450 a.u.
Potential Energy= -680.56919559 a.u.
Virial Ratio = -2.00036349