(2p 1 ) 2 P Z= 7 N 2+
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 | 6.488080 | -0.233310 | 0.936090 |
| 2 | 1s | 11.235300 | -0.013600 | 0.056430 |
| 3 | 2s | 2.619400 | 0.452350 | 0.004450 |
| 4 | 2s | 5.768870 | -0.111480 | 0.015080 |
| 5 | 2s | 2.062570 | 0.647910 | -0.002240 |
| ORB.ENERGY,a.u. | -2.072010 | -17.117740 | |
| NORM | 0.999997 | 1.000003 | < R > | 1.178844 | 0.227665 | < R2 > | 1.642740 | 0.069765 | < 1/R > | 1.211368 | 6.663959 | < 1/R**2 > | 5.930802 | 90.064645 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 2.424970 | 0.426290 |
| 2 | 2p | 3.966540 | 0.100510 |
| 3 | 2p | 1.880980 | 0.499120 |
| 4 | 2p | 8.458380 | 0.006730 |
| ORB.ENERGY,a.u. | -1.755610 |
| NORM | 1.000009 | < R > | 1.120569 | < R2 > | 1.544163 | < 1/R > | 1.151089 | < 1/R**2 > | 1.841489 |
Total Energy= -52.81587363 a.u.
Kinetic Energy= 52.81559606 a.u.
Potential Energy= -105.63146969 a.u.
Virial Ratio = -2.00000526