RETURN

(4p 1 ) 2 P       Z=31       Ga 0

F( r ) = Σ j   C j   S nl ( α j ,r) Y l,m ( r )

Table 2.

ROOTHAAN-HARTREE-FOCK WAVE FUNCTIONS:

Bunge C.F. et all, // Atomic Data and Nuclear Data Tables 53,113-162(1993)

Bunge C.F. at all //Phys. Rev. A46, 3691-3696(1992)

www.ccl.net/cca/data/atomic-RHF-wavefunctions/index.shtml

j S nl j (α j ,r) C j
nl j α j 1s - electron 2s - electron 3s - electron 4s - electron
1 1s 31.705900 0.951369 -0.294851 0.112463 0.026164
2 2s 26.895600 0.054085 -0.208641 0.093784 0.022235
3 2s 13.906000 -0.000810 0.999302 -0.455774 -0.108184
4 3s 39.002500 0.007436 -0.000181 0.000654 0.000156
5 3s 10.397400 -0.000213 0.111737 -0.098559 -0.029450
6 3s 7.029600 -0.000014 -0.006240 0.636679 0.186235
7 3s 4.771800 -0.000006 0.003025 0.572674 0.144131
8 4s 16.351500 0.000699 0.103312 -0.116529 -0.029905
9 4s 2.837200 -0.000002 -0.000369 0.007303 -0.313648
10 4s 1.823500 0.000001 0.000210 -0.001607 -0.554658
11 4s 1.200400 0.000000 -0.000070 0.000434 -0.262151
ORB.ENERGY,a.u. -378.818414 -48.168415 -6.394648 -0.424587
NORM 1.000001 0.999999 1.000000 1.000000
< R > 0.049408 0.220632 0.660473 2.488873
< R2 > 0.003271 0.057352 0.502652 7.206663
< 1/R > 30.509741 6.708757 2.135134 0.515590
< 1/R**2 > 1871.222049 183.757297 27.764734 1.671366
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 30.964700 0.079671 -0.015325 -0.002333
2 2p 11.683800 0.667452 -0.422019 -0.071040
3 3p 25.439800 0.175535 -0.025182 -0.003629
4 3p 8.259800 0.015771 0.273334 0.048418
5 3p 5.511100 0.000196 0.616186 0.123582
6 3p 3.795800 0.000646 0.285565 0.025765
7 4p 20.525700 0.119573 0.000699 0.000350
8 4p 2.287900 -0.000029 0.003673 -0.265238
9 4p 1.375100 0.000015 0.000157 -0.533374
10 4p 0.868200 -0.000006 0.000039 -0.331517
ORB.ENERGY,a.u. -42.494022 -4.482360 -0.208497
NORM 0.999998 1.000000 1.000000
< R > 0.192085 0.684089 3.424104
< R2 > 0.045150 0.550701 13.898111
< 1/R > 6.645960 2.002593 0.372133
< 1/R**2 > 60.278453 8.731274 0.342332
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 15.744800 0.016981
2 3d 8.568000 0.230981
3 3d 5.265400 0.423088
4 3d 3.180800 0.376129
5 3d 1.971000 0.104017
ORB.ENERGY,a.u. -1.193363
NORM 1.000001
< R > 0.787886
< R2 > 0.796142
< 1/R > 1.664871
< 1/R**2 > 3.730030

Total Energy= -1924.66524875 a.u.

Kinetic Energy= 1923.26023497 a.u.

Potential Energy= -3847.92548372 a.u.

Virial Ratio = -2.00073054

***** TESTING *****

1.0 - <1s 1s> = -0.6364E-06

1.0 - <2s 2s> = 0.1240E-05

1.0 - <3s 3s> = -0.2811E-06

1.0 - <4s 4s> = 0.1991E-07

1.0 - <2p 2p> = 0.1818E-05

1.0 - <3p 3p> = 0.4946E-06

1.0 - <4p 4p> = -0.1736E-06

1.0 - <3d 3d> = -0.6046E-06

<1s 2s> = 0.2380E-06

<1s 3s> = 0.7134E-07

<2s 3s> = -0.1421E-06

<1s 4s> = 0.1913E-06

<2s 4s> = -0.2723E-06

<3s 4s> = -0.5041E-06

<2p 3p> = -0.5182E-06

<2p 4p> = -0.3324E-06

<3p 4p> = 0.7584E-06

RETURN