(1s 2 2s 2 2p 6 3s 2 3p 1 4d 1 ) 3 F S 2+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3342.
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 | 4d- electron | |
| 1 | 3d | .758230 | 1.15646720 |
| 2 | 4d | .836194 | -2.43280133 |
| 3 | 3d | 1.658167 | .75883315 |
| 4 | 4d | 2.019210 | -.39517270 |
| 5 | 5d | 3.669532 | -.02405722 |
| 6 | 5d | .914489 | .31147180 |
| 7 | 3d | 6.657789 | .00956335 |
| 8 | 4d | 41.733451 | .00000353 |
| ORB.ENERGY,a.u. | -.339290 | ||
| NORM | .999998 | < R > | 5.714603 | < R2 > | 37.089636 | < 1/R > | .232857 | < 1/R**2 > | .100263 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 8.930222 | .09460714 |
| 2 | 3p | 14.018466 | -.00370372 |
| 3 | 4p | 1.446461 | .10490220 |
| 4 | 5p | 1.608299 | -.06791166 |
| 5 | 4p | 32.097964 | -.00014657 |
| 6 | 2p | 4.563294 | .33627520 |
| 7 | 2p | 1.592978 | -.55070308 |
| 8 | 3p | 2.157414 | -.58546507 |
| ORB.ENERGY,a.u. | -1.255200 | ||
| NORM | 1.000000 | < R > | 1.678204 | < R2 > | 3.240736 | < 1/R > | .792157 | < 1/R**2 > | 1.383430 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 3.484747 | -.28674889 |
| 2 | 1s | 11.522293 | .19065985 |
| 3 | 1s | 72.414426 | .00005305 |
| 4 | 2s | 5.302445 | -.22099907 |
| 5 | 3s | 2.355464 | .97213810 |
| 6 | 4s | 4.049976 | .13632600 |
| 7 | 3s | 33.907242 | -.00074560 |
| 8 | 5s | 2.176053 | .02817440 |
| 9 | 4s | 91.977478 | -.00001299 |
| ORB.ENERGY,a.u. | -1.708600 | ||
| NORM | 1.000000 | < R > | 1.546542 | < R2 > | 2.727816 | < 1/R > | .874465 | < 1/R**2 > | 4.427141 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 19.447028 | .00330652 |
| 2 | 2p | 8.913944 | .44647976 |
| 3 | 3p | 6.902564 | .50703577 |
| 4 | 5p | 3.906717 | .00493428 |
| 5 | 4p | 5.529769 | .14861901 |
| 6 | 5p | 30.448382 | -.00020936 |
| 7 | 4p | 34.336236 | -.00017339 |
| 8 | 3p | 1.613469 | .00007530 |
| ORB.ENERGY,a.u. | -7.544900 | ||
| NORM | 1.000000 | < R > | .440039 | < R2 > | .240791 | < 1/R > | 2.959442 | < 1/R**2 > | 12.238274 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.010166 | .36727093 |
| 2 | 2s | 6.305143 | -.76623206 |
| 3 | 3s | 5.324910 | -.16182528 |
| 4 | 4s | 23.765714 | .00247751 |
| 5 | 2s | 5.337978 | -.19451367 |
| 6 | 3s | 17.764111 | .00547139 |
| 7 | 4s | 3.656246 | -.00177316 |
| 8 | 5s | 45.975641 | .00011429 |
| ORB.ENERGY,a.u. | -9.849800 | ||
| NORM | 1.000000 | < R > | .474396 | < R2 > | .266762 | < 1/R > | 3.081541 | < 1/R**2 > | 39.092480 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.554950 | 1.01449919 |
| 2 | 2s | 20.544405 | -.02542229 |
| 3 | 3s | 12.090927 | .02045363 |
| 4 | 4s | 16.249314 | -.00018775 |
| 5 | 4s | 31.379537 | .00163461 |
| 6 | 2s | 67.184427 | .00001824 |
| 7 | 5s | 14.508539 | -.00547368 |
| 8 | 3s | 6.587508 | .00045291 |
| 9 | 4s | 3.575865 | -.00001328 |
| ORB.ENERGY,a.u. | -92.338000 |
| NORM | 1.000000 | < R > | .097135 | < R2 > | .012681 | < 1/R > | 15.568110 | < 1/R**2 > | 488.886778 |
Total Energy= -395.41101048 a.u.
Kinetic Energy= 395.41668619 a.u.
Potential Energy= -790.82769667 a.u.
Virial Ratio = -1.99998565