(1s 2 2s 2 2p 6 3s 2 3p 1 3d 1 ) 1 F P +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 1332.
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 | .660351 | .99870167 |
| 2 | 4d | 1.110484 | -.01958158 |
| 3 | 3d | 2.075364 | .13065164 |
| 4 | 4d | 2.267798 | -.06108618 |
| 5 | 5d | 4.265891 | -.00752413 |
| 6 | 3d | 6.861645 | .00243975 |
| ORB.ENERGY,a.u. | -.218450 | ||
| NORM | 1.000000 | < R > | 5.210670 | < R2 > | 31.424710 | < 1/R > | .231243 | < 1/R**2 > | .069602 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 3.823159 | .32591873 |
| 2 | 2p | 1.434026 | -.75326413 |
| 3 | 3p | 1.781788 | -.37129823 |
| 4 | 2p | 7.651721 | .11863256 |
| 5 | 3p | 10.860456 | -.01233218 |
| 6 | 5p | 19.008174 | .00112308 |
| 7 | 5p | 1.032123 | .01355429 |
| ORB.ENERGY,a.u. | -.704340 | ||
| NORM | 1.000000 | < R > | 1.961030 | < R2 > | 4.426936 | < 1/R > | .672541 | < 1/R**2 > | .999133 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 4.466544 | -.16802386 |
| 2 | 1s | 10.770799 | .17415483 |
| 3 | 1s | 48.461126 | .00014308 |
| 4 | 2s | 4.750594 | -.27225411 |
| 5 | 3s | 1.976313 | .87314035 |
| 6 | 4s | 3.384654 | .18777712 |
| 7 | 3s | 30.436149 | -.00065418 |
| 8 | 5s | 1.718124 | .03101465 |
| ORB.ENERGY,a.u. | -1.069600 | ||
| NORM | 1.000000 | < R > | 1.779643 | < R2 > | 3.629824 | < 1/R > | .753633 | < 1/R**2 > | 3.230639 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 7.924893 | .47480103 |
| 2 | 3p | 6.070979 | .49862806 |
| 3 | 4p | 4.807659 | .12608550 |
| 4 | 5p | 3.092682 | .00320194 |
| 5 | 2p | 15.365547 | .00812139 |
| 6 | 4p | 26.418477 | -.00068436 |
| 7 | 3p | 32.760097 | -.00008223 |
| 8 | 3p | .905888 | .00009784 |
| ORB.ENERGY,a.u. | -5.700400 | ||
| NORM | 1.000000 | < R > | .482978 | < R2 > | .291242 | < 1/R > | 2.708229 | < 1/R**2 > | 10.297166 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.195138 | .36021638 |
| 2 | 2s | 5.445665 | -.77638629 |
| 3 | 3s | 4.880364 | -.17106796 |
| 4 | 5s | 24.203996 | .00151517 |
| 5 | 2s | 6.753937 | -.17541421 |
| 6 | 3s | 15.532443 | .00746211 |
| 7 | 4s | 3.738596 | -.00393874 |
| 8 | 4s | 28.496763 | .00133332 |
| ORB.ENERGY,a.u. | -7.776800 | ||
| NORM | 1.000000 | < R > | .514754 | < R2 > | .314656 | < 1/R > | 2.836364 | < 1/R**2 > | 33.156430 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 14.560836 | 1.01529222 |
| 2 | 2s | 19.685840 | -.02550290 |
| 3 | 3s | 11.156839 | .01966807 |
| 4 | 4s | 50.856463 | -.00002056 |
| 5 | 4s | 29.798518 | .00126853 |
| 6 | 2s | 59.788095 | .00003401 |
| 7 | 5s | 13.213982 | -.00537315 |
| 8 | 3s | 6.721875 | .00075532 |
| 9 | 4s | 1.758113 | -.00000337 |
| ORB.ENERGY,a.u. | -79.654000 |
| NORM | 1.000000 | < R > | .103795 | < R2 > | .014485 | < 1/R > | 14.574408 | < 1/R**2 > | 428.644946 |
Total Energy= -339.89500842 a.u.
Kinetic Energy= 339.86353883 a.u.
Potential Energy= -679.75854725 a.u.
Virial Ratio = -2.00009259