(1s 2 2s 2 2p 6 3s 2 3p 1 5p 1 ) 3 S P +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3051.
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 | 5p- electron | |
| 1 | 2p | .308176 | 2.67521926 |
| 2 | 3p | .779460 | -1.76897432 |
| 3 | 4p | .925411 | 1.25034407 |
| 4 | 5p | .542707 | -2.53683136 |
| 5 | 3p | 2.131533 | -.18590632 |
| 6 | 2p | 9.765972 | .00942765 |
| 7 | 2p | 4.805140 | .04566951 |
| 8 | 4p | 12.494382 | .00146295 |
| 9 | 5p | .392644 | -.49204761 |
| ORB.ENERGY,a.u. | -.129170 | ||
| NORM | 1.000009 | < R > | 11.227133 | < R2 > | 141.090196 | < 1/R > | .117529 | < 1/R**2 > | .046983 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 3.876216 | .31541442 |
| 2 | 2p | 1.450221 | -.72999799 |
| 3 | 3p | 1.622751 | -.40083806 |
| 4 | 2p | 7.579464 | .11986127 |
| 5 | 3p | 10.405979 | -.01497901 |
| 6 | 4p | 2.258349 | -.05090463 |
| 7 | 5p | 18.276526 | .00145127 |
| 8 | 5p | 2.048447 | .07220081 |
| 9 | 4p | .535663 | .00060766 |
| ORB.ENERGY,a.u. | -.704340 | ||
| NORM | 1.000000 | < R > | 1.979890 | < R2 > | 4.529854 | < 1/R > | .667368 | < 1/R**2 > | .984921 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 4.600281 | -.16951666 |
| 2 | 1s | 10.716252 | .17831462 |
| 3 | 1s | 43.455554 | .00020523 |
| 4 | 2s | 4.708109 | -.27875154 |
| 5 | 3s | 1.984964 | .88521915 |
| 6 | 4s | 3.400391 | .18141322 |
| 7 | 3s | 29.656087 | -.00063039 |
| 8 | 5s | 1.771187 | .02410261 |
| 9 | 4s | .548904 | -.00018882 |
| ORB.ENERGY,a.u. | -1.069600 | ||
| NORM | 1.000000 | < R > | 1.770561 | < R2 > | 3.587633 | < 1/R > | .757143 | < 1/R**2 > | 3.261440 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 7.924923 | .47476377 |
| 2 | 3p | 6.070945 | .49865257 |
| 3 | 4p | 4.808228 | .12608475 |
| 4 | 5p | 3.124984 | .00314171 |
| 5 | 2p | 15.364109 | .00812436 |
| 6 | 4p | 26.420567 | -.00068434 |
| 7 | 3p | 32.743162 | -.00008225 |
| 8 | 3p | 1.287482 | .00001971 |
| ORB.ENERGY,a.u. | -5.700400 | ||
| NORM | 1.000000 | < R > | .482975 | < R2 > | .291223 | < 1/R > | 2.708175 | < 1/R**2 > | 10.296677 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.195104 | .36021202 |
| 2 | 2s | 5.445784 | -.77637850 |
| 3 | 3s | 4.879547 | -.17107916 |
| 4 | 5s | 24.130476 | .00152755 |
| 5 | 2s | 6.753838 | -.17542665 |
| 6 | 3s | 15.543564 | .00746558 |
| 7 | 4s | 3.768863 | -.00390486 |
| 8 | 4s | 28.497362 | .00133535 |
| 9 | 5s | 1.888791 | -.00004135 |
| ORB.ENERGY,a.u. | -7.776800 | ||
| NORM | 1.000000 | < R > | .514760 | < R2 > | .314661 | < 1/R > | 2.836319 | < 1/R**2 > | 33.155396 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 14.560811 | 1.01529275 |
| 2 | 2s | 19.686309 | -.02550352 |
| 3 | 3s | 11.156103 | .01966974 |
| 4 | 4s | 50.741700 | -.00002051 |
| 5 | 4s | 29.798847 | .00126852 |
| 6 | 2s | 59.778682 | .00003408 |
| 7 | 5s | 13.212765 | -.00537376 |
| 8 | 3s | 6.723111 | .00075503 |
| 9 | 4s | 1.824247 | -.00000343 |
| ORB.ENERGY,a.u. | -79.654000 |
| NORM | 1.000000 | < R > | .103795 | < R2 > | .014485 | < 1/R > | 14.574377 | < 1/R**2 > | 428.643448 |
Total Energy= -339.77590167 a.u.
Kinetic Energy= 339.77415381 a.u.
Potential Energy= -679.55005547 a.u.
Virial Ratio = -2.00000514