(1s 2 2s 2 2p 6 3s 2 3p 2 4p 1 ) 2 P S +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2141.
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 | .361639 | .74216526 |
| 2 | 5p | .973635 | .61431017 |
| 3 | 4p | 3.362116 | -.13127247 |
| 4 | 2p | 6.686452 | .04988080 |
| 5 | 5p | 2.287020 | -.18482148 |
| 6 | 3p | 9.283859 | -.00775957 |
| 7 | 3p | .323533 | -.44320455 |
| 8 | 4p | 31.024893 | -.00006069 |
| 9 | 4p | .220298 | .50997006 |
| 10 | 5p | .244268 | -.39700223 |
| ORB.ENERGY,a.u. | -.400830 | ||
| NORM | .999999 | < R > | 5.872111 | < R2 > | 37.931662 | < 1/R > | .195921 | < 1/R**2 > | .069562 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 4.503479 | .33723027 |
| 2 | 2p | 1.522144 | -.75279955 |
| 3 | 3p | 2.102589 | -.36809124 |
| 4 | 2p | 8.927322 | .09026492 |
| 5 | 4p | .908426 | .04670656 |
| 6 | 3p | 14.417523 | -.00345180 |
| 7 | 5p | .772762 | .01629066 |
| 8 | 5p | 44.470367 | -.00005906 |
| ORB.ENERGY,a.u. | -.994800 | ||
| NORM | 1.000000 | < R > | 1.741247 | < R2 > | 3.512920 | < 1/R > | .760109 | < 1/R**2 > | 1.269468 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 7.755751 | -.12425652 |
| 2 | 1s | 11.260091 | .21230991 |
| 3 | 1s | 47.380694 | .00018359 |
| 4 | 2s | 5.245048 | -.38566155 |
| 5 | 3s | 2.223911 | .89823974 |
| 6 | 4s | 3.864532 | .16950625 |
| 7 | 5s | 1.987773 | .03634784 |
| 8 | 3s | 32.096617 | -.00059806 |
| ORB.ENERGY,a.u. | -1.548400 | ||
| NORM | 1.000000 | < R > | 1.600566 | < R2 > | 2.935291 | < 1/R > | .843498 | < 1/R**2 > | 4.098535 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.081561 | .42982148 |
| 2 | 3p | 7.049692 | .50750099 |
| 3 | 4p | 5.662229 | .16639797 |
| 4 | 5p | 4.154055 | .00821277 |
| 5 | 2p | 26.910370 | .00118772 |
| 6 | 3p | 27.528504 | .00066130 |
| 7 | 4p | 1.907409 | .00037513 |
| 8 | 5p | 46.812760 | -.00002743 |
| ORB.ENERGY,a.u. | -7.085200 | ||
| NORM | 1.000000 | < R > | .440655 | < R2 > | .241582 | < 1/R > | 2.956354 | < 1/R**2 > | 12.216272 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.999413 | .36721421 |
| 2 | 2s | 6.340588 | -.76536739 |
| 3 | 3s | 5.382179 | -.16483394 |
| 4 | 4s | 25.499925 | .00217905 |
| 5 | 2s | 5.215893 | -.19276541 |
| 6 | 3s | 16.701684 | .00653409 |
| 7 | 4s | 3.703543 | -.00349155 |
| 8 | 5s | 53.451131 | .00003962 |
| ORB.ENERGY,a.u. | -9.396800 | ||
| NORM | 1.000000 | < R > | .475110 | < R2 > | .267673 | < 1/R > | 3.077187 | < 1/R**2 > | 38.991749 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.554429 | 1.01449719 |
| 2 | 2s | 21.756584 | -.02193199 |
| 3 | 3s | 10.717097 | .02054221 |
| 4 | 4s | 64.084178 | -.00032671 |
| 5 | 4s | 11.384238 | .00171126 |
| 6 | 5s | 84.450459 | .00010247 |
| 7 | 5s | 13.171520 | -.00939123 |
| 8 | 2s | 187.846188 | .00000092 |
| 9 | 3s | 1.942718 | -.00011781 |
| 10 | 2s | 1.517909 | .00011979 |
| 11 | 3s | 171.949436 | -.00000058 |
| ORB.ENERGY,a.u. | -91.855000 |
| NORM | 1.000000 | < R > | .097143 | < R2 > | .012684 | < 1/R > | 15.567187 | < 1/R**2 > | 488.841973 |
Total Energy= -396.58883541 a.u.
Kinetic Energy= 396.57869651 a.u.
Potential Energy= -793.16753191 a.u.
Virial Ratio = -2.00002557