(1s 2 2s 2 2p 2 3p 1 ) 2 D S 9+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2231.
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 | 3.414591 | 1.51800692 |
| 2 | 3p | 3.629584 | -2.17085332 |
| 3 | 2p | 11.776519 | .04420955 |
| 4 | 4p | 6.165564 | -.11433790 |
| 5 | 5p | 20.860188 | .00081645 |
| 6 | 4p | 9.497178 | -.02580605 |
| 7 | 5p | 3.192646 | -.00635398 |
| 8 | 4p | 13.743509 | .00542532 |
| ORB.ENERGY,a.u. | -6.277900 | ||
| NORM | 1.000000 | < R > | 1.125232 | < R2 > | 1.429816 | < 1/R > | 1.150667 | < 1/R**2 > | 2.587876 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 6.300527 | 1.36490395 |
| 2 | 3p | 8.127306 | -.39500684 |
| 3 | 2p | 3.805422 | -.07663028 |
| 4 | 4p | 10.255877 | .09299220 |
| 5 | 5p | 20.237982 | .00391783 |
| 6 | 3p | 2.086546 | -.03229746 |
| 7 | 5p | 2.588946 | .01814217 |
| 8 | 3p | 25.900713 | -.00011037 |
| ORB.ENERGY,a.u. | -17.290000 | ||
| NORM | 1.000000 | < R > | .371128 | < R2 > | .165689 | < 1/R > | 3.391695 | < 1/R**2 > | 15.539908 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.648949 | .41930248 |
| 2 | 2s | 6.942389 | -.86227538 |
| 3 | 3s | 7.078696 | -.28368775 |
| 4 | 4s | 27.030343 | .00206021 |
| 5 | 3s | 14.808144 | .01699241 |
| 6 | 5s | 6.797667 | -.02186693 |
| ORB.ENERGY,a.u. | -17.188000 | ||
| NORM | 1.000000 | < R > | .434805 | < R2 > | .221708 | < 1/R > | 3.372702 | < 1/R**2 > | 46.187483 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.108822 | .92727445 |
| 2 | 1s | 23.171207 | .07149588 |
| 3 | 2s | 14.156237 | .01949162 |
| 4 | 3s | 17.828495 | -.01555431 |
| 5 | 5s | 37.522479 | .00084285 |
| 6 | 4s | 85.914140 | -.00004193 |
| 7 | 5s | 13.071417 | .00040960 |
| ORB.ENERGY,a.u. | -102.910000 |
| NORM | 1.000000 | < R > | .096592 | < R2 > | .012507 | < 1/R > | 15.623041 | < 1/R**2 > | 491.556084 |
Total Energy= -341.26805032 a.u.
Kinetic Energy= 341.20080148 a.u.
Potential Energy= -682.46885180 a.u.
Virial Ratio = -2.00019709