(1s 2 2s 2 2p 6 3s 2 3p 2 4d 1 ) 2 D S +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2242.
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 | 4d- electron | |
| 1 | 3d | .626427 | .97697739 |
| 2 | 4d | .490917 | -1.10044361 |
| 3 | 3d | 1.813088 | .29891509 |
| 4 | 4d | 2.836697 | -.09096146 |
| 5 | 5d | 2.331472 | -.12693513 |
| 6 | 5d | .546954 | -.37551498 |
| 7 | 3d | 7.135440 | .00263505 |
| ORB.ENERGY,a.u. | -.281820 | ||
| NORM | .999998 | < R > | 10.016810 | < R2 > | 117.133672 | < 1/R > | .143563 | < 1/R**2 > | .040908 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 4.494851 | .32582517 |
| 2 | 2p | 1.462520 | -.76209323 |
| 3 | 3p | 2.188594 | -.35129073 |
| 4 | 2p | 8.853289 | .09172241 |
| 5 | 4p | 1.386251 | .01946272 |
| 6 | 3p | 13.636813 | -.00397131 |
| 7 | 4p | 32.159654 | -.00014700 |
| 8 | 5p | .780313 | -.00136580 |
| ORB.ENERGY,a.u. | -.994800 | ||
| NORM | 1.000000 | < R > | 1.771481 | < R2 > | 3.634978 | < 1/R > | .749323 | < 1/R**2 > | 1.238374 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 7.734606 | -.12129047 |
| 2 | 1s | 11.280797 | .20977363 |
| 3 | 1s | 48.010918 | .00017610 |
| 4 | 2s | 5.239185 | -.38822027 |
| 5 | 3s | 2.271258 | .88629552 |
| 6 | 4s | 3.838180 | .15677770 |
| 7 | 5s | 2.119115 | .06634548 |
| 8 | 3s | 32.098673 | -.00060535 |
| ORB.ENERGY,a.u. | -1.548400 | ||
| NORM | 1.000000 | < R > | 1.601318 | < R2 > | 2.939006 | < 1/R > | .843320 | < 1/R**2 > | 4.097685 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.080632 | .42998338 |
| 2 | 3p | 7.049646 | .50735913 |
| 3 | 4p | 5.663342 | .16633531 |
| 4 | 5p | 4.154315 | .00820640 |
| 5 | 2p | 26.906247 | .00118894 |
| 6 | 3p | 27.539254 | .00066079 |
| 7 | 4p | 1.835732 | .00042975 |
| 8 | 5p | 47.067491 | -.00002687 |
| ORB.ENERGY,a.u. | -7.085200 | ||
| NORM | 1.000000 | < R > | .440604 | < R2 > | .241523 | < 1/R > | 2.956650 | < 1/R**2 > | 12.218462 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.000206 | .36722663 |
| 2 | 2s | 6.340740 | -.76538631 |
| 3 | 3s | 5.383613 | -.16481767 |
| 4 | 4s | 25.331354 | .00216500 |
| 5 | 2s | 5.214328 | -.19276592 |
| 6 | 3s | 16.813655 | .00648160 |
| 7 | 4s | 3.666590 | -.00335670 |
| 8 | 5s | 51.422075 | .00004522 |
| ORB.ENERGY,a.u. | -9.396800 | ||
| NORM | 1.000000 | < R > | .475047 | < R2 > | .267594 | < 1/R > | 3.077574 | < 1/R**2 > | 39.000726 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.554497 | 1.01449619 |
| 2 | 2s | 21.754725 | -.02193029 |
| 3 | 3s | 10.719650 | .02053506 |
| 4 | 4s | 64.128379 | -.00032725 |
| 5 | 4s | 11.369239 | .00171447 |
| 6 | 5s | 84.428002 | .00010259 |
| 7 | 5s | 13.173027 | -.00938974 |
| 8 | 2s | 193.492792 | .00000082 |
| 9 | 3s | 1.920815 | -.00011784 |
| 10 | 2s | 1.505703 | .00012038 |
| 11 | 3s | 162.650030 | -.00000062 |
| ORB.ENERGY,a.u. | -91.855000 |
| NORM | 1.000000 | < R > | .097143 | < R2 > | .012684 | < 1/R > | 15.567281 | < 1/R**2 > | 488.846591 |
Total Energy= -396.47913394 a.u.
Kinetic Energy= 396.45979052 a.u.
Potential Energy= -792.93892446 a.u.
Virial Ratio = -2.00004879