RETURN

(3p 1 ) 2 P       Z=14       Si +

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 14.376000 0.887330 -0.235830 0.062830
2 1s 22.848100 0.022200 -0.006110 0.002250
3 2s 5.035310 0.005410 0.992170 -0.299110
4 2s 13.046600 0.108420 -0.121320 0.036990
5 3s 2.342920 0.001710 -0.023600 0.477210
6 3s 1.511480 -0.000570 0.005900 0.681470
7 3s 3.684650 -0.002790 0.131320 -0.141320
ORB.ENERGY,a.u. -69.174850 -6.512530 -0.838530
NORM 1.000001 0.999987 0.999996
< R > 0.111425 0.562527 2.092316
< R2 > 0.016698 0.376656 5.042698
< 1/R > 13.581396 2.591943 0.634546
< 1/R**2 > 372.407040 27.717107 2.227779
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 5.781330 0.670420 -0.165760
2 2p 11.005200 0.048690 -0.011320
3 3p 1.707800 0.008190 0.612710
4 3p 1.147750 -0.002220 0.449990
5 3p 4.273720 0.359650 -0.089520
ORB.ENERGY,a.u. -4.609630 -0.585900
NORM 1.000020 1.000005
< R > 0.535274 2.472122
< R2 > 0.359470 7.119951
< 1/R > 2.456961 0.529464
< 1/R**2 > 8.523754 0.616746

Total Energy= -288.57333823 a.u.

Kinetic Energy= 288.56544669 a.u.

Potential Energy= -577.13878492 a.u.

Virial Ratio = -2.00002735

***** TESTING *****

1.0 - <1s 1s> = -0.5412E-06

1.0 - <2s 2s> = 0.1328E-04

1.0 - <3s 3s> = 0.3877E-05

1.0 - <2p 2p> = -0.2030E-04

1.0 - <3p 3p> = -0.4540E-05

<1s 2s> = 0.5364E-05

<1s 3s> = -0.9472E-05

<2s 3s> = -0.6741E-05

<2p 3p> = -0.3836E-05

RETURN