(1s 2 2s 2 2p 6 3s 2 3p 3 4d 1 ) 5 D Cl +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 5242.
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 | 1.210254 | .29729502 |
| 2 | 4d | .567871 | -.63343982 |
| 3 | 3d | 2.403493 | .23796591 |
| 4 | 4d | 3.803243 | -.04190679 |
| 5 | 5d | 3.178425 | -.05592344 |
| 6 | 5d | .736701 | -.40670490 |
| 7 | 3d | 7.497988 | .00462044 |
| ORB.ENERGY,a.u. | -.165340 | ||
| NORM | 1.000000 | < R > | 7.650872 | < R2 > | 66.858162 | < 1/R > | .179971 | < 1/R**2 > | .068194 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 6.214398 | .47692868 |
| 2 | 2p | 1.752644 | -1.17357665 |
| 3 | 3p | 10.314144 | -.05588670 |
| 4 | 4p | 5.425381 | .13354406 |
| 5 | 5p | 11.403416 | -.01913272 |
| 6 | 3p | .533434 | .00077250 |
| 7 | 4p | 35.234542 | -.00007915 |
| ORB.ENERGY,a.u. | -.821590 | ||
| NORM | 1.000000 | < R > | 1.603333 | < R2 > | 2.981223 | < 1/R > | .829933 | < 1/R**2 > | 1.512436 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 1.253754 | .53055822 |
| 2 | 1s | 13.475053 | .10988442 |
| 3 | 2s | 5.038969 | -.54697209 |
| 4 | 3s | 2.524606 | .63507210 |
| 5 | 4s | 4.568873 | .08438246 |
| 6 | 2s | 8.070423 | -.11566257 |
| 7 | 4s | 26.239190 | .00108054 |
| 8 | 2s | 31.514054 | -.00016965 |
| 9 | 5s | 1.704671 | -.02756738 |
| ORB.ENERGY,a.u. | -1.507900 | ||
| NORM | 1.000000 | < R > | 1.462381 | < R2 > | 2.453163 | < 1/R > | .928834 | < 1/R**2 > | 5.019117 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.343028 | .46892666 |
| 2 | 3p | 7.253820 | .50879896 |
| 3 | 4p | 5.787916 | .11603091 |
| 4 | 5p | 3.788027 | .00266743 |
| 5 | 2p | 17.205456 | .00683903 |
| 6 | 5p | 37.310432 | -.00017822 |
| 7 | 3p | 22.260964 | -.00092964 |
| 8 | 4p | 100.305092 | .00000336 |
| 9 | 3p | 1.013562 | .00001956 |
| ORB.ENERGY,a.u. | -8.413200 | ||
| NORM | 1.000000 | < R > | .405134 | < R2 > | .203586 | < 1/R > | 3.204613 | < 1/R**2 > | 14.300714 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.756991 | .37535047 |
| 2 | 2s | 6.935209 | -.76909446 |
| 3 | 3s | 6.432108 | -.16169086 |
| 4 | 4s | 28.141786 | .00174893 |
| 5 | 2s | 4.846405 | -.19778088 |
| 6 | 3s | 17.533521 | .00672196 |
| 7 | 5s | 3.394015 | -.00087205 |
| ORB.ENERGY,a.u. | -10.912000 | ||
| NORM | 1.000000 | < R > | .441144 | < R2 > | .230509 | < 1/R > | 3.318406 | < 1/R**2 > | 45.307389 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 16.577850 | 1.01109363 |
| 2 | 2s | 20.711420 | -.01846239 |
| 3 | 3s | 15.047372 | .01708690 |
| 4 | 4s | 61.950858 | -.00038679 |
| 5 | 4s | 8.069136 | .00129151 |
| 6 | 5s | 79.717337 | .00011140 |
| 7 | 5s | 8.175218 | -.00058220 |
| 8 | 2s | 28.416778 | -.00339154 |
| 9 | 2s | 166.043112 | .00000219 |
| 10 | 3s | 2.075907 | -.00001395 |
| ORB.ENERGY,a.u. | -104.700000 |
| NORM | 1.000000 | < R > | .091288 | < R2 > | .011198 | < 1/R > | 16.560508 | < 1/R**2 > | 553.021334 |
Total Energy= -458.38469889 a.u.
Kinetic Energy= 458.39198740 a.u.
Potential Energy= -916.77668629 a.u.
Virial Ratio = -1.99998410