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: http://cdfe.sinp.msu.ru/services/wftables/hf_excit/17/4132y8m7.htm
Дата изменения: Sun Feb 8 10:59:22 2015 Дата индексирования: Sun Apr 10 05:32:03 2016 Кодировка: |
(1s 2 2s 2 2p 6 3s 2 3p 4 3d 1 ) 4 P Ar +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 4132.
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 | 3d- electron | |
| 1 | 3d | .888640 | .99899386 |
| 2 | 4d | .995574 | -.35541774 |
| 3 | 3d | 2.098365 | 1.14180737 |
| 4 | 4d | 2.581612 | -.93072609 |
| 5 | 5d | 3.078797 | .24176186 |
| 6 | 3d | 8.020635 | .01083554 |
| ORB.ENERGY,a.u. | -.504090 | ||
| NORM | 1.000000 | < R > | 2.701484 | < R2 > | 9.274181 | < 1/R > | .496667 | < 1/R**2 > | .351532 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 4.133950 | .74517186 |
| 2 | 2p | 1.817004 | -1.03504069 |
| 3 | 3p | 4.757900 | -.38706652 |
| 4 | 2p | 10.613272 | .07513488 |
| 5 | 3p | 19.295019 | -.00161848 |
| 6 | 5p | 1.867768 | -.02973129 |
| 7 | 4p | 3.790650 | -.08201785 |
| 8 | 3p | .964618 | -.00242183 |
| ORB.ENERGY,a.u. | -1.155800 | ||
| NORM | 1.000000 | < R > | 1.513160 | < R2 > | 2.685502 | < 1/R > | .888035 | < 1/R**2 > | 1.742796 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 1.448130 | .75575543 |
| 2 | 1s | 10.104798 | .17455337 |
| 3 | 2s | 5.349468 | -.70805244 |
| 4 | 3s | 2.807556 | .50517814 |
| 5 | 4s | 5.627302 | .06743001 |
| 6 | 2s | 10.316742 | -.16625885 |
| 7 | 2s | 16.825278 | -.00920987 |
| 8 | 5s | 1.748000 | -.03649184 |
| 9 | 4s | 31.141184 | .00061847 |
| 10 | 3s | 1.340100 | .03426737 |
| ORB.ENERGY,a.u. | -1.890200 | ||
| NORM | 1.000000 | < R > | 1.360525 | < R2 > | 2.131654 | < 1/R > | 1.004535 | < 1/R**2 > | 5.918766 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.895844 | .47303435 |
| 2 | 3p | 8.063581 | .47396191 |
| 3 | 4p | 6.704303 | .14346767 |
| 4 | 5p | 5.281107 | .00966541 |
| 5 | 2p | 20.020276 | .00690682 |
| 6 | 5p | 15.395576 | -.00706242 |
| 7 | 3p | 48.288502 | .00003762 |
| 8 | 3p | 2.142769 | .00134821 |
| ORB.ENERGY,a.u. | -9.912200 | ||
| NORM | 1.000000 | < R > | .375233 | < R2 > | .174299 | < 1/R > | 3.451291 | < 1/R**2 > | 16.538245 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 14.489315 | .38367000 |
| 2 | 2s | 7.545680 | -.80328804 |
| 3 | 3s | 6.939431 | -.26219448 |
| 4 | 4s | 30.355040 | .00158659 |
| 5 | 3s | 18.022192 | .00711096 |
| 6 | 2s | 4.307248 | -.08026739 |
| 7 | 5s | 3.279807 | -.01152324 |
| 8 | 4s | 2.972800 | .01404298 |
| ORB.ENERGY,a.u. | -12.611000 | ||
| NORM | 1.000000 | < R > | .411748 | < R2 > | .200639 | < 1/R > | 3.559710 | < 1/R**2 > | 52.096932 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 17.581062 | 1.00985611 |
| 2 | 2s | 22.401375 | -.01728334 |
| 3 | 3s | 14.926474 | .01753300 |
| 4 | 4s | 51.198313 | -.00050701 |
| 5 | 4s | 12.542143 | .00289130 |
| 6 | 5s | 60.176455 | .00012322 |
| 7 | 5s | 16.006325 | -.00409530 |
| 8 | 2s | 34.447328 | -.00228643 |
| 9 | 2s | 85.527683 | .00004364 |
| 10 | 5s | 3.683986 | -.00002538 |
| ORB.ENERGY,a.u. | -118.470000 |
| NORM | 1.000000 | < R > | .086095 | < R2 > | .009957 | < 1/R > | 17.554365 | < 1/R**2 > | 621.187862 |
Total Energy= -525.62253827 a.u.
Kinetic Energy= 525.62363500 a.u.
Potential Energy= -1051.24617327 a.u.
Virial Ratio = -1.99999791