(1s 2 2s 2 2p 6 3s 2 3p 1 3d 1 ) 3 F Cl 3+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3332.
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 | 1.674551 | 1.13801255 |
| 2 | 4d | 1.844949 | -.31751070 |
| 3 | 3d | 3.204681 | .34910997 |
| 4 | 4d | 3.912412 | -.12721368 |
| 5 | 5d | 6.711186 | -.01643139 |
| 6 | 3d | 9.080666 | .00604757 |
| ORB.ENERGY,a.u. | -1.232400 | ||
| NORM | 1.000000 | < R > | 1.771693 | < R2 > | 3.705607 | < 1/R > | .687746 | < 1/R**2 > | .603230 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 4.997641 | .32949653 |
| 2 | 2p | 1.449186 | -.45734437 |
| 3 | 3p | 2.534282 | -.66089195 |
| 4 | 2p | 9.349005 | .10193303 |
| 5 | 3p | 4.077225 | -.03905869 |
| 6 | 4p | 12.781508 | -.00571393 |
| 7 | 5p | 1.817158 | .06665962 |
| 8 | 3p | 17.072656 | -.00373342 |
| ORB.ENERGY,a.u. | -1.927300 | ||
| NORM | 1.000000 | < R > | 1.514150 | < R2 > | 2.644837 | < 1/R > | .881962 | < 1/R**2 > | 1.710148 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 3.262647 | -.35285104 |
| 2 | 1s | 12.250217 | .19874001 |
| 3 | 1s | 66.442074 | .00007308 |
| 4 | 2s | 5.799894 | -.21366942 |
| 5 | 3s | 2.681725 | .99946653 |
| 6 | 4s | 4.653001 | .13842220 |
| 7 | 3s | 36.933720 | -.00058613 |
| 8 | 5s | 2.496229 | .06562603 |
| 9 | 2s | 1.263640 | -.00200142 |
| ORB.ENERGY,a.u. | -2.468800 | ||
| NORM | 1.000000 | < R > | 1.405120 | < R2 > | 2.253589 | < 1/R > | .968935 | < 1/R**2 > | 5.488651 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.787887 | .43118774 |
| 2 | 3p | 7.644314 | .51139743 |
| 3 | 5p | 4.455331 | .00581287 |
| 4 | 4p | 6.159155 | .15890088 |
| 5 | 2p | 24.361315 | .00156582 |
| 6 | 5p | 32.789749 | -.00015779 |
| 7 | 3p | 46.968812 | .00003184 |
| 8 | 3p | .716700 | .00001604 |
| ORB.ENERGY,a.u. | -9.665100 | ||
| NORM | 1.000000 | < R > | .404303 | < R2 > | .202660 | < 1/R > | 3.210020 | < 1/R**2 > | 14.343960 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.734359 | .37715174 |
| 2 | 2s | 6.944894 | -.76934541 |
| 3 | 3s | 6.363215 | -.16280993 |
| 4 | 4s | 28.094450 | .00175636 |
| 5 | 2s | 4.968493 | -.19734915 |
| 6 | 3s | 17.472463 | .00704894 |
| 7 | 4s | 4.195220 | -.00064213 |
| 8 | 5s | 2.916679 | -.00017862 |
| ORB.ENERGY,a.u. | -12.188000 | ||
| NORM | 1.000000 | < R > | .440081 | < R2 > | .229271 | < 1/R > | 3.326173 | < 1/R**2 > | 45.501870 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 16.579513 | 1.01105803 |
| 2 | 2s | 20.616252 | -.01841796 |
| 3 | 3s | 15.117162 | .01700367 |
| 4 | 4s | 61.881949 | -.00038960 |
| 5 | 4s | 8.410337 | .00132544 |
| 6 | 5s | 79.958508 | .00010956 |
| 7 | 5s | 8.653669 | -.00052844 |
| 8 | 2s | 28.532396 | -.00343360 |
| 9 | 2s | 162.146861 | .00000238 |
| ORB.ENERGY,a.u. | -106.050000 |
| NORM | 1.000000 | < R > | .091270 | < R2 > | .011193 | < 1/R > | 16.562655 | < 1/R**2 > | 553.132998 |
Total Energy= -456.00777524 a.u.
Kinetic Energy= 456.09579437 a.u.
Potential Energy= -912.10356961 a.u.
Virial Ratio = -1.99980702