(1s 2 2s 2 2p 6 3s 2 3p 4 4d 1 ) 2 F Cl 0
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2342.
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 | .350653 | .80754965 |
| 2 | 4d | .251831 | -.77574110 |
| 3 | 3d | 1.227987 | .41080361 |
| 4 | 4d | 2.088127 | -.14072103 |
| 5 | 5d | 1.624053 | -.20988802 |
| 6 | 5d | .273048 | -.53108629 |
| 7 | 3d | 6.744056 | .00163211 |
| ORB.ENERGY,a.u. | -.192060 | ||
| NORM | 1.000002 | < R > | 19.574111 | < R2 > | 445.467102 | < 1/R > | .073306 | < 1/R**2 > | .011380 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 3.579861 | .83261643 |
| 2 | 2p | 1.877447 | -1.07396254 |
| 3 | 3p | 4.237019 | -.38108962 |
| 4 | 2p | 9.693924 | .08048328 |
| 5 | 3p | 16.142962 | -.00243100 |
| 6 | 4p | 1.733657 | -.14206960 |
| 7 | 5p | 2.161686 | -.03571827 |
| 8 | 5p | 47.457067 | -.00004162 |
| 9 | 3p | 1.251492 | -.02517404 |
| ORB.ENERGY,a.u. | -.592220 | ||
| NORM | 1.000000 | < R > | 1.709461 | < R2 > | 3.431923 | < 1/R > | .782581 | < 1/R**2 > | 1.355268 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 1.185821 | .79304690 |
| 2 | 1s | 9.575591 | .16724117 |
| 3 | 2s | 5.069465 | -.64400361 |
| 4 | 3s | 2.567748 | .46041766 |
| 5 | 4s | 4.998579 | .04057105 |
| 6 | 2s | 9.828784 | -.15336303 |
| 7 | 2s | 16.832113 | -.00694463 |
| 8 | 5s | 1.661326 | -.04644955 |
| 9 | 4s | 29.035539 | .00053694 |
| ORB.ENERGY,a.u. | -1.213500 | ||
| NORM | 1.000000 | < R > | 1.506908 | < R2 > | 2.619574 | < 1/R > | .901552 | < 1/R**2 > | 4.716561 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.397992 | .46609749 |
| 2 | 3p | 7.267655 | .51304576 |
| 3 | 4p | 5.781533 | .11689182 |
| 4 | 5p | 3.739811 | .00318798 |
| 5 | 2p | 19.419463 | .00433970 |
| 6 | 5p | 37.748714 | -.00021215 |
| 7 | 3p | 1.474154 | .00044711 |
| 8 | 4p | 103.679177 | .00000331 |
| 9 | 3p | 29.383381 | -.00015099 |
| ORB.ENERGY,a.u. | -7.865700 | ||
| NORM | 1.000000 | < R > | .405524 | < R2 > | .204076 | < 1/R > | 3.202520 | < 1/R**2 > | 14.285102 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.762013 | .37486866 |
| 2 | 2s | 6.932952 | -.76838884 |
| 3 | 3s | 6.440190 | -.16180028 |
| 4 | 4s | 28.143700 | .00174991 |
| 5 | 2s | 4.830133 | -.19791597 |
| 6 | 3s | 17.545212 | .00664561 |
| 7 | 4s | 2.920126 | -.00136198 |
| 8 | 5s | 1.284930 | -.00001879 |
| ORB.ENERGY,a.u. | -10.336000 | ||
| NORM | 1.000000 | < R > | .441497 | < R2 > | .230931 | < 1/R > | 3.315917 | < 1/R**2 > | 45.245538 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 16.577195 | 1.01112569 |
| 2 | 2s | 20.730673 | -.01850407 |
| 3 | 3s | 15.044144 | .01709808 |
| 4 | 4s | 62.502514 | -.00037541 |
| 5 | 4s | 8.164126 | .00126646 |
| 6 | 5s | 80.840389 | .00010690 |
| 7 | 5s | 8.243450 | -.00055033 |
| 8 | 2s | 28.331437 | -.00339262 |
| 9 | 2s | 166.018563 | .00000212 |
| 10 | 3s | 2.249007 | -.00002171 |
| ORB.ENERGY,a.u. | -104.100000 |
| NORM | 1.000000 | < R > | .091293 | < R2 > | .011199 | < 1/R > | 16.559983 | < 1/R**2 > | 552.994298 |
Total Energy= -459.08223235 a.u.
Kinetic Energy= 459.08130628 a.u.
Potential Energy= -918.16353863 a.u.
Virial Ratio = -2.00000202