(1s 2 2s 2 2p 6 3s 2 3p 2 4p 1 ) 2 S S +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2041.
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 | .485483 | .72342963 |
| 2 | 5p | 1.060970 | .51539276 |
| 3 | 4p | 3.345574 | -.25031520 |
| 4 | 2p | 6.720609 | .09442633 |
| 5 | 5p | 2.456791 | -.26364398 |
| 6 | 3p | 9.271070 | -.01437810 |
| 7 | 4p | 29.323700 | -.00015793 |
| 8 | 3p | .408259 | -.19888603 |
| 9 | 4p | .395677 | .05240789 |
| 10 | 5p | 94.922079 | -.00000353 |
| ORB.ENERGY,a.u. | -.432160 | ||
| NORM | 1.000000 | < R > | 5.237938 | < R2 > | 30.739279 | < 1/R > | .242800 | < 1/R**2 > | .162765 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 4.528149 | .31593694 |
| 2 | 2p | 1.370476 | -.80033340 |
| 3 | 3p | 2.235629 | -.35569827 |
| 4 | 2p | 8.864689 | .09056171 |
| 5 | 4p | 1.502829 | .07955333 |
| 6 | 3p | 13.579857 | -.00395731 |
| 7 | 4p | 32.004143 | -.00015482 |
| 8 | 5p | .950830 | -.00333668 |
| ORB.ENERGY,a.u. | -.994800 | ||
| NORM | 1.000000 | < R > | 1.779194 | < R2 > | 3.671392 | < 1/R > | .746335 | < 1/R**2 > | 1.228692 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 7.768002 | -.12416188 |
| 2 | 1s | 11.258871 | .21240151 |
| 3 | 1s | 47.460593 | .00018296 |
| 4 | 2s | 5.247722 | -.38559809 |
| 5 | 3s | 2.223799 | .89832488 |
| 6 | 4s | 3.860802 | .16931118 |
| 7 | 5s | 1.948635 | .03702487 |
| 8 | 3s | 32.061121 | -.00060159 |
| ORB.ENERGY,a.u. | -1.548400 | ||
| NORM | 1.000000 | < R > | 1.601644 | < R2 > | 2.940355 | < 1/R > | .843108 | < 1/R**2 > | 4.095293 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.081527 | .42982360 |
| 2 | 3p | 7.049711 | .50749431 |
| 3 | 4p | 5.662372 | .16639524 |
| 4 | 5p | 4.158148 | .00819954 |
| 5 | 2p | 26.910626 | .00118792 |
| 6 | 3p | 27.526430 | .00066136 |
| 7 | 4p | 1.985613 | .00035569 |
| 8 | 5p | 46.853087 | -.00002714 |
| ORB.ENERGY,a.u. | -7.085200 | ||
| NORM | 1.000000 | < R > | .440651 | < R2 > | .241575 | < 1/R > | 2.956363 | < 1/R**2 > | 12.216311 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.999327 | .36721429 |
| 2 | 2s | 6.340574 | -.76536888 |
| 3 | 3s | 5.381915 | -.16483757 |
| 4 | 4s | 25.494751 | .00217747 |
| 5 | 2s | 5.215912 | -.19276464 |
| 6 | 3s | 16.700374 | .00653399 |
| 7 | 4s | 3.707229 | -.00348748 |
| 8 | 5s | 53.046522 | .00004034 |
| ORB.ENERGY,a.u. | -9.396800 | ||
| NORM | 1.000000 | < R > | .475114 | < R2 > | .267677 | < 1/R > | 3.077159 | < 1/R**2 > | 38.991092 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.554423 | 1.01449744 |
| 2 | 2s | 21.756634 | -.02193231 |
| 3 | 3s | 10.716974 | .02054263 |
| 4 | 4s | 64.081770 | -.00032669 |
| 5 | 4s | 11.385095 | .00171107 |
| 6 | 5s | 84.451205 | .00010247 |
| 7 | 5s | 13.171442 | -.00939134 |
| 8 | 2s | 188.200760 | .00000092 |
| 9 | 3s | 1.945311 | -.00011765 |
| 10 | 2s | 1.518828 | .00011973 |
| 11 | 3s | 172.392232 | -.00000056 |
| ORB.ENERGY,a.u. | -91.855000 |
| NORM | 1.000000 | < R > | .097144 | < R2 > | .012684 | < 1/R > | 15.567182 | < 1/R**2 > | 488.841723 |
Total Energy= -396.58789248 a.u.
Kinetic Energy= 396.61004666 a.u.
Potential Energy= -793.19793914 a.u.
Virial Ratio = -1.99994414