(2p 3 ) 4 S Z= 6 C -
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 1.
ROOTHAAN-HARTREE-FOCK WAVE FUNCTIONS:
Clementi E., Roetti C. // Atomic data and Nuclear data Tables v.14, 177-478 (1974)
| j | S nl j (α j ,r) | C j | ||
| nl j | α j | 2s - electron | 1s - electron | |
| 1 | 1s | 5.463770 | -0.193360 | 0.919130 |
| 2 | 1s | 9.267130 | -0.011950 | 0.074410 |
| 3 | 2s | 2.147200 | 0.559130 | 0.002160 |
| 4 | 2s | 4.612450 | -0.089470 | 0.016220 |
| 5 | 2s | 1.169920 | 0.564990 | 0.000020 |
| ORB.ENERGY,a.u. | -0.372710 | -10.956110 | |
| NORM | 0.999995 | 1.000011 | < R > | 1.691243 | 0.268510 | < R2 > | 3.525939 | 0.097270 | < 1/R > | 0.852287 | 5.663957 | < 1/R**2 > | 2.967096 | 65.222302 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 1.470460 | 0.387110 |
| 2 | 2p | 2.499580 | 0.203730 |
| 3 | 2p | 0.883670 | 0.369130 |
| 4 | 2p | 0.536830 | 0.158340 |
| 5 | 2p | 5.710520 | 0.013370 |
| ORB.ENERGY,a.u. | -0.076920 |
| NORM | 0.999996 | < R > | 2.151241 | < R2 > | 6.353057 | < 1/R > | 0.669131 | < 1/R**2 > | 0.689399 |
Total Energy= -37.70902755 a.u.
Kinetic Energy= 37.70977313 a.u.
Potential Energy= -75.41880067 a.u.
Virial Ratio = -1.99998023