RETURN

(3s 2 ) 1 S       Z=15       P 3+

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 15.143700 0.904340 0.246060 -0.077880
2 1s 23.532100 0.027370 0.007580 -0.002640
3 2s 5.695590 0.005390 -0.933740 0.327480
4 2s 13.734400 0.082510 0.125750 -0.043970
5 3s 2.372780 0.001270 0.001430 -0.691250
6 3s 1.934400 -0.000810 -0.000530 -0.425470
7 3s 4.780530 -0.002150 -0.186980 0.147340
ORB.ENERGY,a.u. -81.446840 -8.938980 -1.832860
NORM 0.999999 1.000005 0.999997
< R > 0.103786 0.513842 1.696257
< R2 > 0.014482 0.313371 3.275004
< 1/R > 14.575170 2.840845 0.792215
< 1/R**2 > 428.682912 33.249950 3.597473
j S nl j (α j ,r) C j
nl j α j 2p- electron
1 2p 4.336240 0.681390
2 2p 7.389780 0.345290
3 2p 13.929200 0.018590
ORB.ENERGY,a.u. -6.821490
NORM 0.999989
< R > 0.481865
< R2 > 0.289397
< 1/R > 2.711980
< 1/R**2 > 10.320402

Total Energy= -338.56254189 a.u.

Kinetic Energy= 338.56708681 a.u.

Potential Energy= -677.12962870 a.u.

Virial Ratio = -1.99998658

***** TESTING *****

1.0 - <1s 1s> = 0.5700E-06

1.0 - <2s 2s> = -0.5197E-05

1.0 - <3s 3s> = 0.3237E-05

1.0 - <2p 2p> = 0.1099E-04

<1s 2s> = -0.2873E-05

<1s 3s> = 0.4063E-05

<2s 3s> = -0.3642E-05

RETURN