RETURN

(3s 1 ) 2 S       Z=15       P 4+

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 1s - electron 2s - electron 3s - electron
1 1s 15.358300 0.896400 -0.240520 0.083910
2 1s 24.262600 0.020620 -0.007450 0.001540
3 2s 5.697890 0.004540 0.931270 -0.343890
4 2s 13.861300 0.099870 -0.131480 0.046120
5 3s 2.320560 0.000190 -0.000250 1.132670
6 3s 4.785440 -0.001360 0.188550 -0.179030
ORB.ENERGY,a.u. -82.121440 -9.569450 -2.368500
NORM 0.999986 1.000000 1.000009
< R > 0.103784 0.514062 1.617690
< R2 > 0.014482 0.313712 2.966861
< 1/R > 14.575066 2.839910 0.837373
< 1/R**2 > 428.678871 33.235393 4.087860
j S nl j (α j ,r) C j
nl j α j 2p- electron
1 2p 4.362200 0.679700
2 2p 7.320100 0.341280
3 2p 13.327400 0.023340
ORB.ENERGY,a.u. -7.466310
NORM 1.000003
< R > 0.480266
< R2 > 0.287176
< 1/R > 2.718427
< 1/R**2 > 10.361510

Total Energy= -336.73504573 a.u.

Kinetic Energy= 336.74479630 a.u.

Potential Energy= -673.47984203 a.u.

Virial Ratio = -1.99997104

***** TESTING *****

1.0 - <1s 1s> = 0.1359E-04

1.0 - <2s 2s> = -0.1004E-06

1.0 - <3s 3s> = -0.8607E-05

1.0 - <2p 2p> = -0.2835E-05

<1s 2s> = -0.8408E-05

<1s 3s> = -0.4392E-05

<2s 3s> = 0.2537E-05

RETURN