(1s 2 2s 2 2p 6 3s 2 3p 1 5d 1 ) 3 P P +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3152.
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 | .747574 | .51000160 |
| 2 | 4d | .408964 | -4.28943283 |
| 3 | 5d | .425116 | 4.49580906 |
| 4 | 3d | 1.817184 | .16658647 |
| 5 | 4d | 2.318101 | -.05829591 |
| 6 | 5d | 8.099619 | .00084396 |
| 7 | 3d | 6.698388 | .00293099 |
| ORB.ENERGY,a.u. | -.089035 | ||
| NORM | .999984 | < R > | 15.262030 | < R2 > | 265.700377 | < 1/R > | .096499 | < 1/R**2 > | .024377 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 3.869308 | .31540042 |
| 2 | 2p | 1.393493 | -.75646299 |
| 3 | 3p | 1.802059 | -.35294640 |
| 4 | 2p | 7.713833 | .11305380 |
| 5 | 3p | 10.969841 | -.01133897 |
| 6 | 4p | .732499 | -.00741305 |
| 7 | 5p | 19.010322 | .00108088 |
| 8 | 5p | .875479 | .00770694 |
| ORB.ENERGY,a.u. | -.704340 | ||
| NORM | 1.000000 | < R > | 1.989563 | < R2 > | 4.573128 | < 1/R > | .663472 | < 1/R**2 > | .972560 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 4.247123 | -.19036256 |
| 2 | 1s | 10.722109 | .17796221 |
| 3 | 1s | 44.907611 | .00018507 |
| 4 | 2s | 4.738391 | -.25376687 |
| 5 | 3s | 1.979737 | .88056982 |
| 6 | 4s | 3.402951 | .18598990 |
| 7 | 3s | 29.827758 | -.00064703 |
| 8 | 5s | 1.800234 | .02419094 |
| ORB.ENERGY,a.u. | -1.069600 | ||
| NORM | 1.000000 | < R > | 1.771807 | < R2 > | 3.592955 | < 1/R > | .756587 | < 1/R**2 > | 3.256228 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 7.924431 | .47488457 |
| 2 | 3p | 6.070912 | .49854005 |
| 3 | 4p | 4.809298 | .12603840 |
| 4 | 5p | 3.130858 | .00312394 |
| 5 | 2p | 15.366191 | .00812284 |
| 6 | 4p | 26.422132 | -.00068366 |
| 7 | 3p | 32.750412 | -.00008224 |
| 8 | 3p | .983460 | .00006376 |
| ORB.ENERGY,a.u. | -5.700400 | ||
| NORM | 1.000000 | < R > | .482930 | < R2 > | .291163 | < 1/R > | 2.708375 | < 1/R**2 > | 10.298014 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.195322 | .36022488 |
| 2 | 2s | 5.445997 | -.77637166 |
| 3 | 3s | 4.880167 | -.17106823 |
| 4 | 5s | 24.141788 | .00152662 |
| 5 | 2s | 6.753385 | -.17542598 |
| 6 | 3s | 15.563889 | .00745407 |
| 7 | 4s | 3.771238 | -.00388081 |
| 8 | 4s | 28.490802 | .00132830 |
| 9 | 5s | 1.883174 | -.00005773 |
| ORB.ENERGY,a.u. | -7.776800 | ||
| NORM | 1.000000 | < R > | .514728 | < R2 > | .314619 | < 1/R > | 2.836495 | < 1/R**2 > | 33.159202 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 14.560850 | 1.01529189 |
| 2 | 2s | 19.685442 | -.02550245 |
| 3 | 3s | 11.157352 | .01966691 |
| 4 | 4s | 50.977434 | -.00002061 |
| 5 | 4s | 29.799853 | .00126852 |
| 6 | 2s | 59.820708 | .00003390 |
| 7 | 5s | 13.215043 | -.00537261 |
| 8 | 3s | 6.720870 | .00075552 |
| 9 | 4s | 1.685240 | -.00000323 |
| ORB.ENERGY,a.u. | -79.654000 |
| NORM | 1.000000 | < R > | .103795 | < R2 > | .014485 | < 1/R > | 14.574428 | < 1/R**2 > | 428.645811 |
Total Energy= -339.73566649 a.u.
Kinetic Energy= 339.73407432 a.u.
Potential Energy= -679.46974081 a.u.
Virial Ratio = -2.00000469