(1s 2 2s 2 2p 6 3s 1 5s 1 ) 3 S P 3+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3050.
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 | 5s- electron | |
| 1 | 1s | 12.678048 | .03684717 |
| 2 | 2s | 4.543498 | -.15791109 |
| 3 | 3s | 2.054052 | .64883072 |
| 4 | 4s | 1.233224 | -1.94290188 |
| 5 | 5s | 1.015108 | 2.01302113 |
| 6 | 5s | 13.418476 | -.00426809 |
| 7 | 4s | 15.377998 | -.00334460 |
| 8 | 3s | .614567 | .02296127 |
| 9 | 2s | 35.387275 | .00003308 |
| ORB.ENERGY,a.u. | -.476590 | ||
| NORM | 1.000001 | < R > | 6.356534 | < R2 > | 45.087599 | < 1/R > | .215051 | < 1/R**2 > | .424433 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 1.244834 | 2.61559062 |
| 2 | 1s | 16.607940 | .02391128 |
| 3 | 2s | 5.321583 | -1.26022643 |
| 4 | 3s | 1.531228 | -.55017219 |
| 5 | 4s | 4.493752 | -.60879328 |
| 6 | 5s | 7.210501 | -.11304620 |
| 7 | 4s | 14.757232 | -.00224971 |
| 8 | 2s | 61.931206 | .00001129 |
| 9 | 5s | .635604 | -.00024803 |
| ORB.ENERGY,a.u. | -1.830200 | ||
| NORM | 1.000000 | < R > | 1.617282 | < R2 > | 2.966503 | < 1/R > | .838260 | < 1/R**2 > | 4.106071 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 8.132313 | .45645918 |
| 2 | 3p | 6.265505 | .49838680 |
| 3 | 4p | 5.014385 | .15183436 |
| 4 | 5p | 3.493965 | .00554108 |
| 5 | 2p | 17.837985 | .00427179 |
| 6 | 5p | 35.972888 | -.00014728 |
| 7 | 3p | 2.639970 | -.00486524 |
| 8 | 3p | 81.733644 | .00000223 |
| 9 | 4p | .794086 | .00002808 |
| ORB.ENERGY,a.u. | -6.644900 | ||
| NORM | 1.000000 | < R > | .480611 | < R2 > | .287788 | < 1/R > | 2.717414 | < 1/R**2 > | 10.355643 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.226529 | .35922948 |
| 2 | 2s | 6.047757 | -.82137032 |
| 3 | 3s | 5.189159 | -.29914504 |
| 4 | 4s | 19.474856 | .00244947 |
| 5 | 3s | 17.242323 | .00729922 |
| 6 | 2s | 3.021511 | -.01487821 |
| 7 | 5s | 35.216389 | .00024796 |
| 8 | 4s | .345001 | -.00221791 |
| 9 | 2s | 67.021393 | .00000944 |
| 10 | 5s | .393262 | .00205779 |
| ORB.ENERGY,a.u. | -8.831700 | ||
| NORM | 1.000000 | < R > | .514132 | < R2 > | .313811 | < 1/R > | 2.839578 | < 1/R**2 > | 33.224680 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 14.570457 | 1.01434151 |
| 2 | 2s | 20.437379 | -.02221167 |
| 3 | 3s | 10.622909 | .01921730 |
| 4 | 4s | 58.214861 | -.00049860 |
| 5 | 4s | 10.102913 | .00282425 |
| 6 | 5s | 73.905304 | .00017629 |
| 7 | 5s | 12.491268 | -.00815720 |
| 8 | 2s | 2.472929 | -.00014352 |
| 9 | 2s | 3.102555 | .00025712 |
| 10 | 3s | 117.236776 | -.00001056 |
| ORB.ENERGY,a.u. | -80.779000 |
| NORM | 1.000000 | < R > | .103786 | < R2 > | .014482 | < 1/R > | 14.575246 | < 1/R**2 > | 428.684626 |
Total Energy= -337.20997594 a.u.
Kinetic Energy= 337.21333673 a.u.
Potential Energy= -674.42331267 a.u.
Virial Ratio = -1.99999003