(1s 2 2s 1 5p 1 ) 3 P B +
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3151.
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 | 5p- electron | |
| 1 | 2p | .368831 | 1.87955387 |
| 2 | 3p | .559758 | -3.38425750 |
| 3 | 4p | .445153 | 4.73682822 |
| 4 | 5p | .417514 | -4.12587959 |
| 5 | 2p | 1.973796 | .10652195 |
| 6 | 5p | 2.154486 | .03239484 |
| 7 | 3p | 3.973527 | -.01072687 |
| ORB.ENERGY,a.u. | -.087618 | ||
| NORM | .999999 | < R > | 16.661493 | < R2 > | 312.224235 | < 1/R > | .087046 | < 1/R**2 > | .028111 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 4.471803 | .27469999 |
| 2 | 2s | 1.580926 | -.77221465 |
| 3 | 3s | 2.258698 | -.29343558 |
| 4 | 4s | 5.618281 | .01944262 |
| 5 | 3s | 6.068918 | .01835100 |
| 6 | 4s | 1.338388 | .00563027 |
| 7 | 5s | 21.830748 | -.00011273 |
| 8 | 3s | 59.133417 | .00000544 |
| ORB.ENERGY,a.u. | -1.196400 | ||
| NORM | 1.000000 | < R > | 1.638600 | < R2 > | 3.137503 | < 1/R > | .861965 | < 1/R**2 > | 2.972855 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 4.320159 | .88582672 |
| 2 | 1s | 7.292131 | .12577610 |
| 3 | 2s | 3.695210 | .01703956 |
| 4 | 3s | 5.701526 | -.02242653 |
| 5 | 4s | 9.124054 | .00662091 |
| 6 | 5s | 5.363249 | -.00637750 |
| 7 | 5s | 36.883946 | -.00002354 |
| 8 | 4s | 2.217796 | .00062600 |
| ORB.ENERGY,a.u. | -7.998900 |
| NORM | 1.000000 | < R > | .325238 | < R2 > | .142703 | < 1/R > | 4.680333 | < 1/R**2 > | 44.628441 |
Total Energy= -23.46306160 a.u.
Kinetic Energy= 23.46360704 a.u.
Potential Energy= -46.92666864 a.u.
Virial Ratio = -1.99997675