(1s 2 2s 2 2p 6 3s 2 3p 2 3d 1 ) 2 P P 0
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2132.
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 | 3d- electron | |
| 1 | 3d | .371097 | 1.22661350 |
| 2 | 4d | .445021 | -.28617124 |
| 3 | 3d | 1.224814 | .31623766 |
| 4 | 4d | 1.555078 | -.28716456 |
| 5 | 5d | 1.892379 | .07968397 |
| 6 | 3d | 5.880545 | .00217259 |
| 7 | 4d | .681252 | .01264331 |
| ORB.ENERGY,a.u. | -.189020 | ||
| NORM | 1.000000 | < R > | 8.739070 | < R2 > | 90.355144 | < 1/R > | .142667 | < 1/R**2 > | .028096 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 4.104861 | .26320401 |
| 2 | 2p | 1.065855 | -.89328169 |
| 3 | 3p | 1.993956 | -.28667545 |
| 4 | 2p | 8.147912 | .08421840 |
| 5 | 4p | 1.222247 | .13260287 |
| 6 | 3p | 12.609666 | -.00417813 |
| 7 | 4p | 30.431121 | -.00011872 |
| 8 | 5p | .686538 | -.00093952 |
| ORB.ENERGY,a.u. | -.495490 | ||
| NORM | 1.000000 | < R > | 2.142535 | < R2 > | 5.360240 | < 1/R > | .615990 | < 1/R**2 > | .836817 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 4.388882 | -.17667061 |
| 2 | 1s | 10.693948 | .17078383 |
| 3 | 1s | 40.979747 | .00023733 |
| 4 | 2s | 4.733922 | -.24411861 |
| 5 | 3s | 1.911266 | .84267986 |
| 6 | 4s | 3.421447 | .19312971 |
| 7 | 3s | 29.273664 | -.00057894 |
| 8 | 5s | 1.689805 | .06392680 |
| ORB.ENERGY,a.u. | -.939560 | ||
| NORM | 1.000000 | < R > | 1.850654 | < R2 > | 3.949546 | < 1/R > | .724203 | < 1/R**2 > | 2.963495 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 8.372267 | .42816091 |
| 2 | 3p | 6.500498 | .49495450 |
| 3 | 2p | 20.149443 | .00249403 |
| 4 | 4p | 5.240618 | .18067415 |
| 5 | 5p | 4.035847 | .01285297 |
| 6 | 3p | 38.329292 | .00006589 |
| 7 | 4p | 80.085148 | -.00000235 |
| 8 | 3p | 1.592335 | .00091505 |
| ORB.ENERGY,a.u. | -5.331600 | ||
| NORM | 1.000000 | < R > | .483331 | < R2 > | .291732 | < 1/R > | 2.706710 | < 1/R**2 > | 10.287155 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.195152 | .35986388 |
| 2 | 2s | 5.443211 | -.77706486 |
| 3 | 3s | 4.833780 | -.17199826 |
| 4 | 4s | 24.119330 | .00196948 |
| 5 | 2s | 6.742483 | -.17620766 |
| 6 | 3s | 15.349522 | .00875132 |
| 7 | 5s | 3.656073 | -.00232770 |
| 8 | 5s | 1.485651 | -.00007609 |
| 9 | 5s | 46.392113 | .00002632 |
| 10 | 2s | 93.030587 | .00000086 |
| ORB.ENERGY,a.u. | -7.415300 | ||
| NORM | 1.000000 | < R > | .515302 | < R2 > | .315420 | < 1/R > | 2.833553 | < 1/R**2 > | 33.096370 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 14.570416 | 1.01425934 |
| 2 | 2s | 21.105270 | -.02188133 |
| 3 | 3s | 11.321739 | .01689808 |
| 4 | 4s | 20.111977 | -.00094962 |
| 5 | 5s | 17.686711 | .00342814 |
| 6 | 5s | 62.465624 | -.00003187 |
| 7 | 4s | 12.074628 | -.00660204 |
| 8 | 2s | 54.224131 | .00013070 |
| 9 | 3s | 7.508732 | .00141327 |
| 10 | 5s | 18.417231 | -.00021679 |
| ORB.ENERGY,a.u. | -79.274000 |
| NORM | 1.000000 | < R > | .103801 | < R2 > | .014487 | < 1/R > | 14.573887 | < 1/R**2 > | 428.621484 |
Total Energy= -340.40980024 a.u.
Kinetic Energy= 340.41186285 a.u.
Potential Energy= -680.82166308 a.u.
Virial Ratio = -1.99999394