(1s 2 2s 2 2p 6 3s 1 3p 1 ) 3 P P 3+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3131.
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 | 3p- electron | |
| 1 | 2p | 7.929574 | .16417947 |
| 2 | 3p | 4.791071 | .17415982 |
| 3 | 3p | 2.109105 | -.90891094 |
| 4 | 4p | 8.907255 | .06321677 |
| 5 | 4p | 1.893732 | -.17934278 |
| 6 | 5p | 11.108167 | -.01641629 |
| ORB.ENERGY,a.u. | -1.565500 | ||
| NORM | 1.000000 | < R > | 1.833663 | < R2 > | 3.854026 | < 1/R > | .721803 | < 1/R**2 > | 1.148771 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 5.233208 | -.02701852 |
| 2 | 1s | 11.887573 | .01060631 |
| 3 | 1s | 12.051676 | .11621916 |
| 4 | 2s | 4.974925 | -.39282140 |
| 5 | 3s | 2.101975 | .82521290 |
| 6 | 4s | 3.081378 | .25289565 |
| 7 | 5s | 15.013943 | -.00634404 |
| 8 | 4s | 31.010645 | .00028210 |
| ORB.ENERGY,a.u. | -1.830200 | ||
| NORM | 1.000000 | < R > | 1.677357 | < R2 > | 3.196751 | < 1/R > | .802435 | < 1/R**2 > | 3.711452 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 8.143081 | .45432723 |
| 2 | 3p | 6.264917 | .50055804 |
| 3 | 4p | 5.000388 | .15273462 |
| 4 | 5p | 3.590489 | .00592070 |
| 5 | 2p | 17.818203 | .00424001 |
| 6 | 5p | 35.753308 | -.00015757 |
| 7 | 3p | 3.093778 | -.00476985 |
| 8 | 3p | 86.375906 | .00000236 |
| 9 | 4p | 1.134428 | .00003401 |
| ORB.ENERGY,a.u. | -6.644900 | ||
| NORM | 1.000000 | < R > | .481636 | < R2 > | .289252 | < 1/R > | 2.713297 | < 1/R**2 > | 10.329192 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.210425 | .35940561 |
| 2 | 2s | 6.048196 | -.82122317 |
| 3 | 3s | 5.176458 | -.29957286 |
| 4 | 4s | 22.865023 | .00225314 |
| 5 | 3s | 15.711946 | .00768862 |
| 6 | 2s | 3.003914 | -.01568749 |
| 7 | 5s | 40.686984 | .00010958 |
| 8 | 5s | 56.463275 | .00001245 |
| 9 | 5s | 1.554436 | -.00005872 |
| ORB.ENERGY,a.u. | -8.831700 | ||
| NORM | 1.000000 | < R > | .514899 | < R2 > | .314827 | < 1/R > | 2.835371 | < 1/R**2 > | 33.133298 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 14.569843 | 1.01434993 |
| 2 | 2s | 20.442096 | -.02223999 |
| 3 | 3s | 10.611967 | .01928869 |
| 4 | 4s | 56.915958 | -.00049323 |
| 5 | 4s | 10.065059 | .00287727 |
| 6 | 5s | 71.517535 | .00016685 |
| 7 | 5s | 12.452702 | -.00824075 |
| 8 | 2s | 3.861124 | -.00004626 |
| 9 | 2s | 3.853677 | .00018087 |
| 10 | 3s | 108.176482 | -.00001321 |
| ORB.ENERGY,a.u. | -80.779000 |
| NORM | 1.000000 | < R > | .103796 | < R2 > | .014486 | < 1/R > | 14.574325 | < 1/R**2 > | 428.642810 |
Total Energy= -338.24467347 a.u.
Kinetic Energy= 338.30254141 a.u.
Potential Energy= -676.54721488 a.u.
Virial Ratio = -1.99982895