(1s 2 2s 2 2p 6 3s 2 3p 1 5d 1 ) 3 D Cl 3+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3252.
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 | 5d- electron | |
| 1 | 3d | 1.603714 | .47541414 |
| 2 | 4d | .900350 | -2.93008182 |
| 3 | 5d | .867868 | 3.11579871 |
| 4 | 3d | 3.581028 | .14006546 |
| 5 | 4d | 4.836043 | -.04302567 |
| 6 | 5d | 15.312268 | .00063259 |
| 7 | 3d | 13.092671 | .00055893 |
| ORB.ENERGY,a.u. | -.364500 | ||
| NORM | 1.000000 | < R > | 7.480006 | < R2 > | 63.703760 | < 1/R > | .193381 | < 1/R**2 > | .091636 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 4.990648 | .37206156 |
| 2 | 2p | 1.931950 | -.45136864 |
| 3 | 3p | 2.496266 | -.67362256 |
| 4 | 2p | 9.649595 | .09709260 |
| 5 | 3p | 15.257706 | -.00321728 |
| 6 | 4p | 34.118382 | -.00015524 |
| 7 | 5p | 1.420080 | .00057718 |
| ORB.ENERGY,a.u. | -1.927300 | ||
| NORM | 1.000000 | < R > | 1.463041 | < R2 > | 2.461409 | < 1/R > | .914826 | < 1/R**2 > | 1.839330 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 2.929088 | -.40571966 |
| 2 | 1s | 12.273041 | .20147575 |
| 3 | 1s | 62.615652 | .00008845 |
| 4 | 2s | 5.942433 | -.20845908 |
| 5 | 3s | 2.733173 | 1.06834641 |
| 6 | 4s | 4.643691 | .14484075 |
| 7 | 3s | 36.600281 | -.00058241 |
| 8 | 5s | 2.545314 | .02915523 |
| ORB.ENERGY,a.u. | -2.468800 | ||
| NORM | 1.000000 | < R > | 1.371262 | < R2 > | 2.139430 | < 1/R > | .994416 | < 1/R**2 > | 5.797907 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.785868 | .43131456 |
| 2 | 3p | 7.644074 | .51119281 |
| 3 | 5p | 4.443913 | .00562376 |
| 4 | 4p | 6.168173 | .15883249 |
| 5 | 2p | 24.271932 | .00158613 |
| 6 | 5p | 32.649281 | -.00015661 |
| 7 | 3p | 48.601682 | .00003041 |
| 8 | 3p | 1.221478 | .00005685 |
| ORB.ENERGY,a.u. | -9.665100 | ||
| NORM | 1.000000 | < R > | .404174 | < R2 > | .202481 | < 1/R > | 3.210435 | < 1/R**2 > | 14.345832 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.736027 | .37723651 |
| 2 | 2s | 6.941531 | -.76947261 |
| 3 | 3s | 6.360881 | -.16290072 |
| 4 | 4s | 27.635258 | .00177412 |
| 5 | 2s | 4.983888 | -.19719760 |
| 6 | 3s | 17.502673 | .00693924 |
| 7 | 4s | 2.788205 | -.00017557 |
| 8 | 5s | 48.511670 | .00004044 |
| ORB.ENERGY,a.u. | -12.188000 | ||
| NORM | 1.000000 | < R > | .439831 | < R2 > | .228950 | < 1/R > | 3.327660 | < 1/R**2 > | 45.537108 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 16.579314 | 1.01106054 |
| 2 | 2s | 20.624054 | -.01841994 |
| 3 | 3s | 15.111383 | .01701013 |
| 4 | 4s | 61.835012 | -.00038852 |
| 5 | 4s | 8.418930 | .00132135 |
| 6 | 5s | 79.819552 | .00010954 |
| 7 | 5s | 8.662462 | -.00052843 |
| 8 | 2s | 28.527264 | -.00343294 |
| 9 | 2s | 160.281592 | .00000244 |
| ORB.ENERGY,a.u. | -106.050000 |
| NORM | 1.000000 | < R > | .091273 | < R2 > | .011193 | < 1/R > | 16.562385 | < 1/R**2 > | 553.118360 |
Total Energy= -455.22498067 a.u.
Kinetic Energy= 455.22629584 a.u.
Potential Energy= -910.45127651 a.u.
Virial Ratio = -1.99999711