(1s 2 2s 2 2p 6 3s 2 3p 1 4p 1 ) 1 D S 2+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 1241.
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 | 12.004479 | .01017886 |
| 2 | 5p | 5.002631 | -.05516540 |
| 3 | 3p | 9.333335 | .02130658 |
| 4 | 3p | .465655 | -.07869866 |
| 5 | 4p | .452143 | .02585144 |
| 6 | 2p | .633606 | .49646139 |
| 7 | 5p | 1.272147 | .68560329 |
| 8 | 4p | 2.381994 | -.28575323 |
| ORB.ENERGY,a.u. | -.486950 | ||
| NORM | 1.000000 | < R > | 4.489114 | < R2 > | 21.922309 | < 1/R > | .247504 | < 1/R**2 > | .086518 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 4.603065 | .35154257 |
| 2 | 2p | 1.734049 | -.41944481 |
| 3 | 3p | 2.149710 | -.76756106 |
| 4 | 2p | 8.936442 | .10081695 |
| 5 | 3p | 13.591665 | -.00422161 |
| 6 | 4p | 1.158137 | .17256264 |
| 7 | 4p | 30.372236 | -.00026097 |
| 8 | 5p | 1.087036 | .06000685 |
| 9 | 3p | 50.315677 | -.00001386 |
| ORB.ENERGY,a.u. | -1.255200 | ||
| NORM | 1.000000 | < R > | 1.616689 | < R2 > | 3.202520 | < 1/R > | .840068 | < 1/R**2 > | 1.555443 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 6.970071 | -.11023959 |
| 2 | 1s | 11.477628 | .19576489 |
| 3 | 1s | 55.555128 | .00011148 |
| 4 | 2s | 5.203026 | -.40127186 |
| 5 | 3s | 2.317652 | .93532562 |
| 6 | 4s | 3.795631 | .15317637 |
| 7 | 3s | 33.499025 | -.00062679 |
| 8 | 5s | 1.946241 | .01577271 |
| ORB.ENERGY,a.u. | -1.708600 | ||
| NORM | 1.000000 | < R > | 1.546001 | < R2 > | 2.726703 | < 1/R > | .875066 | < 1/R**2 > | 4.435112 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 19.591425 | .00321587 |
| 2 | 2p | 8.917668 | .44610666 |
| 3 | 3p | 6.902009 | .50729880 |
| 4 | 5p | 3.862277 | .00507668 |
| 5 | 4p | 5.528129 | .14872437 |
| 6 | 5p | 29.848897 | -.00020552 |
| 7 | 4p | 33.903248 | -.00017390 |
| 8 | 3p | 8.724492 | .00018696 |
| ORB.ENERGY,a.u. | -7.544900 | ||
| NORM | 1.000000 | < R > | .440160 | < R2 > | .240942 | < 1/R > | 2.958794 | < 1/R**2 > | 12.233515 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.010383 | .36719104 |
| 2 | 2s | 6.304388 | -.76614186 |
| 3 | 3s | 5.325835 | -.16178241 |
| 4 | 4s | 23.936013 | .00245028 |
| 5 | 2s | 5.338087 | -.19446811 |
| 6 | 3s | 17.641938 | .00552994 |
| 7 | 4s | 3.776169 | -.00198976 |
| 8 | 5s | 46.514283 | .00010955 |
| 9 | 5s | 1.458660 | .00003143 |
| ORB.ENERGY,a.u. | -9.849800 | ||
| NORM | 1.000000 | < R > | .474483 | < R2 > | .266865 | < 1/R > | 3.080960 | < 1/R**2 > | 39.078744 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.554796 | 1.01450167 |
| 2 | 2s | 20.546641 | -.02542367 |
| 3 | 3s | 12.084935 | .02046645 |
| 4 | 4s | 16.204058 | -.00018802 |
| 5 | 4s | 31.362625 | .00163362 |
| 6 | 2s | 67.382979 | .00001811 |
| 7 | 5s | 14.495438 | -.00548036 |
| 8 | 3s | 6.559016 | .00045603 |
| 9 | 4s | 4.064901 | -.00001911 |
| ORB.ENERGY,a.u. | -92.338000 |
| NORM | 1.000000 | < R > | .097137 | < R2 > | .012682 | < 1/R > | 15.567895 | < 1/R**2 > | 488.876214 |
Total Energy= -395.56926859 a.u.
Kinetic Energy= 395.56405376 a.u.
Potential Energy= -791.13332235 a.u.
Virial Ratio = -2.00001318