(1s 2 2s 2 2p 6 3s 2 3p 2 4p 1 ) 4 S S +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 4041.
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 | .432180 | .66114750 |
| 2 | 5p | 1.017595 | .58556006 |
| 3 | 4p | 3.299264 | -.15267521 |
| 4 | 2p | 6.714745 | .05153972 |
| 5 | 5p | 2.347768 | -.20713669 |
| 6 | 3p | 9.130309 | -.00727907 |
| 7 | 3p | .368950 | -.22560669 |
| 8 | 2p | 27.035489 | .00004160 |
| 9 | 4p | .292177 | .08733413 |
| 10 | 5p | .292188 | -.03752573 |
| ORB.ENERGY,a.u. | -.418900 | ||
| NORM | 1.000000 | < R > | 5.596566 | < R2 > | 34.469672 | < 1/R > | .206401 | < 1/R**2 > | .078272 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 4.509626 | .33135222 |
| 2 | 2p | 1.465660 | -.77678397 |
| 3 | 3p | 2.166609 | -.35360617 |
| 4 | 2p | 8.913838 | .09052633 |
| 5 | 4p | 1.029144 | .06029501 |
| 6 | 3p | 14.173296 | -.00353033 |
| 7 | 5p | .842671 | .03113555 |
| 8 | 4p | 32.562632 | -.00011333 |
| ORB.ENERGY,a.u. | -.994800 | ||
| NORM | 1.000000 | < R > | 1.743734 | < R2 > | 3.533655 | < 1/R > | .758958 | < 1/R**2 > | 1.264347 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 7.755559 | -.12424224 |
| 2 | 1s | 11.260411 | .21226099 |
| 3 | 1s | 47.310870 | .00018414 |
| 4 | 2s | 5.244702 | -.38558903 |
| 5 | 3s | 2.223706 | .89808107 |
| 6 | 4s | 3.865178 | .16955875 |
| 7 | 5s | 1.984338 | .03660412 |
| 8 | 3s | 32.116565 | -.00059537 |
| ORB.ENERGY,a.u. | -1.548400 | ||
| NORM | 1.000000 | < R > | 1.600878 | < R2 > | 2.936615 | < 1/R > | .843349 | < 1/R**2 > | 4.097034 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.080933 | .42991245 |
| 2 | 3p | 7.049415 | .50743860 |
| 3 | 4p | 5.662847 | .16637279 |
| 4 | 5p | 4.151803 | .00822536 |
| 5 | 2p | 26.869175 | .00119136 |
| 6 | 3p | 27.558493 | .00066034 |
| 7 | 4p | 1.327339 | .00041413 |
| 8 | 5p | 46.762468 | -.00003077 |
| ORB.ENERGY,a.u. | -7.085200 | ||
| NORM | 1.000000 | < R > | .440618 | < R2 > | .241530 | < 1/R > | 2.956499 | < 1/R**2 > | 12.217195 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.999438 | .36721415 |
| 2 | 2s | 6.340586 | -.76536698 |
| 3 | 3s | 5.382300 | -.16483235 |
| 4 | 4s | 25.500865 | .00217948 |
| 5 | 2s | 5.215873 | -.19276545 |
| 6 | 3s | 16.701266 | .00653407 |
| 7 | 4s | 3.704505 | -.00348971 |
| 8 | 5s | 53.529967 | .00003956 |
| ORB.ENERGY,a.u. | -9.396800 | ||
| NORM | 1.000000 | < R > | .475108 | < R2 > | .267670 | < 1/R > | 3.077196 | < 1/R**2 > | 38.991941 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.554429 | 1.01449724 |
| 2 | 2s | 21.756539 | -.02193203 |
| 3 | 3s | 10.717107 | .02054218 |
| 4 | 4s | 64.084920 | -.00032672 |
| 5 | 4s | 11.383998 | .00171133 |
| 6 | 5s | 84.451297 | .00010246 |
| 7 | 5s | 13.171533 | -.00939120 |
| 8 | 2s | 187.991455 | .00000092 |
| 9 | 3s | 1.942615 | -.00011783 |
| 10 | 2s | 1.517574 | .00011982 |
| 11 | 3s | 171.988279 | -.00000058 |
| ORB.ENERGY,a.u. | -91.855000 |
| NORM | 1.000000 | < R > | .097143 | < R2 > | .012684 | < 1/R > | 15.567188 | < 1/R**2 > | 488.842019 |
Total Energy= -396.58920138 a.u.
Kinetic Energy= 396.59536607 a.u.
Potential Energy= -793.18456745 a.u.
Virial Ratio = -1.99998446