(1s 2 2s 2 2p 4 3d 1 ) 4 P S 7+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 4132.
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 | 2.843798 | 1.11789642 |
| 2 | 3d | 7.164830 | .03732869 |
| 3 | 4d | 3.596175 | -.14580101 |
| 4 | 5d | 23.123918 | -.00011358 |
| 5 | 5d | 2.636415 | .01132083 |
| 6 | 4d | 58.127502 | .00000255 |
| ORB.ENERGY,a.u. | -3.715700 | ||
| NORM | 1.000000 | < R > | 1.213871 | < R2 > | 1.706208 | < 1/R > | .980176 | < 1/R**2 > | 1.187537 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 5.367583 | 1.24904066 |
| 2 | 3p | 6.077216 | -.33345001 |
| 3 | 2p | 12.127198 | .07477559 |
| 4 | 4p | 14.404894 | .01364391 |
| 5 | 5p | 5.475578 | -.00639166 |
| 6 | 4p | 4.028934 | .00216284 |
| 7 | 3p | 48.304543 | .00003074 |
| ORB.ENERGY,a.u. | -12.815000 | ||
| NORM | 1.000000 | < R > | .406221 | < R2 > | .202404 | < 1/R > | 3.158504 | < 1/R**2 > | 13.723920 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.784740 | .39473179 |
| 2 | 2s | 6.776319 | -.84895498 |
| 3 | 3s | 6.230717 | -.29849807 |
| 4 | 4s | 17.649902 | .00931640 |
| 5 | 3s | 21.469963 | .00644326 |
| 6 | 5s | 31.735951 | .00073102 |
| 7 | 5s | 5.893815 | -.00739744 |
| 8 | 2s | 60.719500 | .00003516 |
| ORB.ENERGY,a.u. | -14.092000 | ||
| NORM | 1.000000 | < R > | .453577 | < R2 > | .242373 | < 1/R > | 3.226304 | < 1/R**2 > | 42.554540 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.165146 | .91811876 |
| 2 | 1s | 22.010957 | .07851583 |
| 3 | 2s | 9.684415 | .01985012 |
| 4 | 3s | 11.861840 | -.01988851 |
| 5 | 4s | 14.422751 | .00893306 |
| 6 | 5s | 38.989892 | .00083779 |
| 7 | 4s | 94.845608 | -.00002619 |
| ORB.ENERGY,a.u. | -97.764000 |
| NORM | 1.000000 | < R > | .096879 | < R2 > | .012599 | < 1/R > | 15.593932 | < 1/R**2 > | 490.142088 |
Total Energy= -368.99736489 a.u.
Kinetic Energy= 368.97798950 a.u.
Potential Energy= -737.97535439 a.u.
Virial Ratio = -2.00005251