(1s 2 2s 2 2p 6 3s 2 3p 1 4p 1 ) 3 D P +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3241.
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 | 4p- electron | |
| 1 | 2p | .556941 | -2.41195987 |
| 2 | 5p | 1.812561 | .14164090 |
| 3 | 4p | .961777 | .81519878 |
| 4 | 2p | 4.831467 | .17828792 |
| 5 | 5p | 8.573040 | -.03020918 |
| 6 | 4p | 10.768543 | -.02604476 |
| 7 | 3p | .639075 | 2.33449245 |
| 8 | 3p | 13.803551 | -.00600697 |
| ORB.ENERGY,a.u. | -.246990 | ||
| NORM | 1.000003 | < R > | 5.823726 | < R2 > | 37.813632 | < 1/R > | .215265 | < 1/R**2 > | .123771 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 3.650283 | .34767417 |
| 2 | 2p | 1.369592 | -.77269954 |
| 3 | 3p | 1.840787 | -.36319842 |
| 4 | 2p | 7.799881 | .11390453 |
| 5 | 3p | 11.367832 | -.00932524 |
| 6 | 4p | 4.592359 | -.03271531 |
| 7 | 5p | 19.162759 | .00095274 |
| 8 | 5p | 1.968312 | .02543143 |
| ORB.ENERGY,a.u. | -.704340 | ||
| NORM | 1.000000 | < R > | 1.977998 | < R2 > | 4.522315 | < 1/R > | .668300 | < 1/R**2 > | .988241 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 5.418349 | -.14802269 |
| 2 | 1s | 10.613566 | .18584523 |
| 3 | 1s | 39.391618 | .00028900 |
| 4 | 2s | 4.645171 | -.31898618 |
| 5 | 3s | 2.011746 | .91561379 |
| 6 | 4s | 3.494593 | .14917901 |
| 7 | 3s | 28.963245 | -.00060356 |
| 8 | 5s | 1.761350 | .03340419 |
| ORB.ENERGY,a.u. | -1.069600 | ||
| NORM | 1.000000 | < R > | 1.774233 | < R2 > | 3.604052 | < 1/R > | .755573 | < 1/R**2 > | 3.246987 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 7.925794 | .47459102 |
| 2 | 3p | 6.071077 | .49880722 |
| 3 | 4p | 4.806412 | .12616446 |
| 4 | 5p | 3.110237 | .00321687 |
| 5 | 2p | 15.360524 | .00812641 |
| 6 | 4p | 26.413547 | -.00069149 |
| 7 | 3p | 33.134980 | -.00008088 |
| 8 | 3p | .502748 | -.00011645 |
| ORB.ENERGY,a.u. | -5.700400 | ||
| NORM | 1.000000 | < R > | .483048 | < R2 > | .291329 | < 1/R > | 2.707889 | < 1/R**2 > | 10.294861 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.194541 | .36019791 |
| 2 | 2s | 5.445511 | -.77641874 |
| 3 | 3s | 4.878083 | -.17111165 |
| 4 | 5s | 24.181194 | .00151317 |
| 5 | 2s | 6.754778 | -.17542432 |
| 6 | 3s | 15.531123 | .00747370 |
| 7 | 4s | 3.743662 | -.00396084 |
| 8 | 4s | 28.470790 | .00134327 |
| 9 | 5s | 16.809673 | .00004658 |
| ORB.ENERGY,a.u. | -7.776800 | ||
| NORM | 1.000000 | < R > | .514821 | < R2 > | .314747 | < 1/R > | 2.836008 | < 1/R**2 > | 33.148782 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 14.560769 | 1.01529371 |
| 2 | 2s | 19.687267 | -.02550474 |
| 3 | 3s | 11.154703 | .01967294 |
| 4 | 4s | 50.487831 | -.00002040 |
| 5 | 4s | 29.796624 | .00126853 |
| 6 | 2s | 59.718323 | .00003429 |
| 7 | 5s | 13.210111 | -.00537510 |
| 8 | 3s | 6.725175 | .00075454 |
| 9 | 4s | 2.014824 | -.00000375 |
| ORB.ENERGY,a.u. | -79.654000 |
| NORM | 1.000000 | < R > | .103796 | < R2 > | .014485 | < 1/R > | 14.574320 | < 1/R**2 > | 428.640885 |
Total Energy= -339.88611589 a.u.
Kinetic Energy= 339.89196770 a.u.
Potential Energy= -679.77808359 a.u.
Virial Ratio = -1.99998278