(1s 2 2s 2 2p 6 3s 2 3p 2 3d 1 ) 2 D S +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 2232.
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 | .669276 | 1.04932625 |
| 2 | 4d | .855410 | -.08950252 |
| 3 | 3d | 2.114537 | .18193092 |
| 4 | 4d | 2.378243 | -.13159971 |
| 5 | 5d | 2.653710 | .03652422 |
| 6 | 3d | 6.883918 | .00360874 |
| 7 | 5d | .979865 | .01076190 |
| ORB.ENERGY,a.u. | -.375150 | ||
| NORM | 1.000000 | < R > | 5.060182 | < R2 > | 29.891273 | < 1/R > | .242223 | < 1/R**2 > | .079104 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 4.484976 | .32825536 |
| 2 | 2p | 1.483364 | -.75268846 |
| 3 | 3p | 2.176193 | -.35491334 |
| 4 | 2p | 8.843778 | .09241658 |
| 5 | 4p | 1.190250 | .01042236 |
| 6 | 3p | 13.635296 | -.00402313 |
| 7 | 4p | 32.281412 | -.00014311 |
| ORB.ENERGY,a.u. | -.994800 | ||
| NORM | 1.000000 | < R > | 1.767777 | < R2 > | 3.617368 | < 1/R > | .750811 | < 1/R**2 > | 1.243417 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 7.837521 | -.12062905 |
| 2 | 1s | 11.284655 | .21039797 |
| 3 | 1s | 48.229037 | .00017096 |
| 4 | 2s | 5.248506 | -.38891651 |
| 5 | 3s | 2.267319 | .88905442 |
| 6 | 4s | 3.845849 | .15401316 |
| 7 | 5s | 2.081129 | .06410489 |
| 8 | 3s | 32.323010 | -.00058940 |
| 9 | 2s | .863216 | .00267683 |
| ORB.ENERGY,a.u. | -1.548400 | ||
| NORM | 1.000000 | < R > | 1.604937 | < R2 > | 2.954532 | < 1/R > | .841644 | < 1/R**2 > | 4.081458 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 9.080921 | .42994928 |
| 2 | 3p | 7.049671 | .50739496 |
| 3 | 4p | 5.662754 | .16635708 |
| 4 | 5p | 4.144402 | .00823789 |
| 5 | 2p | 26.914101 | .00118754 |
| 6 | 3p | 27.539379 | .00066083 |
| 7 | 4p | 1.784042 | .00045372 |
| 8 | 5p | 46.926040 | -.00002704 |
| ORB.ENERGY,a.u. | -7.085200 | ||
| NORM | 1.000000 | < R > | .440623 | < R2 > | .241553 | < 1/R > | 2.956582 | < 1/R**2 > | 12.218054 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 12.998732 | .36728146 |
| 2 | 2s | 6.343143 | -.76576456 |
| 3 | 3s | 5.378226 | -.16498402 |
| 4 | 4s | 25.752410 | .00193811 |
| 5 | 2s | 5.210160 | -.19277216 |
| 6 | 3s | 16.746091 | .00697032 |
| 7 | 4s | 3.596723 | -.00309876 |
| 8 | 5s | 1.360176 | -.00003496 |
| 9 | 5s | 50.819558 | .00002367 |
| 10 | 2s | 95.793764 | .00000083 |
| ORB.ENERGY,a.u. | -9.396800 | ||
| NORM | 1.000000 | < R > | .475058 | < R2 > | .267609 | < 1/R > | 3.077514 | < 1/R**2 > | 38.999362 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.563999 | 1.01356680 |
| 2 | 2s | 18.193044 | -.01500968 |
| 3 | 3s | 14.037109 | .01727145 |
| 4 | 4s | 62.739105 | -.00036181 |
| 5 | 4s | 6.704146 | .00184813 |
| 6 | 5s | 82.524380 | .00011421 |
| 7 | 5s | 7.145172 | -.00117888 |
| 8 | 2s | 23.690088 | -.00961063 |
| 9 | 2s | 215.263191 | .00000076 |
| 10 | 3s | 5.468333 | .00001280 |
| ORB.ENERGY,a.u. | -91.855000 |
| NORM | 1.000000 | < R > | .097143 | < R2 > | .012684 | < 1/R > | 15.567277 | < 1/R**2 > | 488.846412 |
Total Energy= -396.59096029 a.u.
Kinetic Energy= 396.55315879 a.u.
Potential Energy= -793.14411908 a.u.
Virial Ratio = -2.00009533