RETURN

(3s 1 ) 2 S       Z=14       Si 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 14.057200 0.915800 -0.248720 0.079680
2 1s 22.786000 0.023190 -0.003880 0.000430
3 2s 5.416180 0.004050 0.869050 -0.294580
4 2s 12.509200 0.075030 -0.120900 0.039190
5 3s 1.978820 0.000110 0.001270 1.095560
6 3s 4.495540 -0.000930 0.259480 -0.162210
ORB.ENERGY,a.u. -70.188140 -7.482080 -1.641240
NORM 1.000002 0.999999 0.999997
< R > 0.111420 0.562002 1.868877
< R2 > 0.016697 0.375819 3.963640
< 1/R > 13.582001 2.594141 0.715967
< 1/R**2 > 372.422895 27.758410 2.929896
j S nl j (α j ,r) C j
nl j α j 2p- electron
1 2p 3.859480 0.662760
2 2p 6.635880 0.360990
3 2p 12.164100 0.025910
ORB.ENERGY,a.u. -5.586530
NORM 0.999998
< R > 0.532776
< R2 > 0.355199
< 1/R > 2.464416
< 1/R**2 > 8.566269

Total Energy= -286.82143417 a.u.

Kinetic Energy= 286.82453360 a.u.

Potential Energy= -573.64596777 a.u.

Virial Ratio = -1.99998919

***** TESTING *****

1.0 - <1s 1s> = -0.2195E-05

1.0 - <2s 2s> = 0.5080E-06

1.0 - <3s 3s> = 0.3493E-05

1.0 - <2p 2p> = 0.2301E-05

<1s 2s> = -0.6677E-05

<1s 3s> = -0.4485E-05

<2s 3s> = -0.9423E-05

RETURN