RETURN

(3d 10 4s 2 ) 1 S       Z=30       Zn 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 30.702600 0.950023 0.293360 -0.110788 0.022191
2 2s 26.060500 0.055373 0.203764 -0.090902 0.018507
3 2s 13.253900 -0.000597 -1.012933 0.459095 -0.093638
4 3s 37.739500 0.007693 0.000174 -0.000721 0.000170
5 3s 9.859000 -0.000202 -0.099869 0.072788 -0.021745
6 3s 6.633400 -0.000014 0.005685 -0.664296 0.171174
7 3s 4.466800 -0.000007 -0.002788 -0.532662 0.105412
8 4s 15.625900 0.000616 -0.093558 0.116494 -0.025059
9 4s 2.638400 -0.000001 0.000306 -0.006730 -0.273189
10 4s 1.626300 0.000001 -0.000170 0.001318 -0.542094
11 4s 1.039100 0.000000 0.000058 -0.000334 -0.320316
ORB.ENERGY,a.u. -353.304524 -44.361702 -5.637799 -0.292499
NORM 1.000002 1.000001 1.000000 0.999999
< R > 0.051085 0.228773 0.690586 2.897646
< R2 > 0.003497 0.061672 0.550224 9.867942
< 1/R > 29.512090 6.467090 2.040098 0.441879
< 1/R**2 > 1751.095257 170.819439 25.330187 1.155461
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 51.322400 -0.000384 -0.000097
2 2p 19.213900 -0.314928 -0.066963
3 2p 10.431100 -0.445010 -0.532060
4 2p 5.004000 -0.007426 0.823000
5 3p 15.791700 -0.282257 -0.024274
6 3p 4.067200 0.000573 0.413856
7 3p 2.670100 -0.000295 0.048684
ORB.ENERGY,a.u. -38.924823 -3.839357
NORM 1.000000 1.000000
< R > 0.199514 0.719787
< R2 > 0.048729 0.611170
< 1/R > 6.401753 1.904420
< 1/R**2 > 55.965538 7.914814
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 15.030300 0.017396
2 3d 8.100700 0.230530
3 3d 4.912300 0.421574
4 3d 2.882800 0.372225
5 3d 1.710800 0.130294
ORB.ENERGY,a.u. -0.782523
NORM 0.999998
< R > 0.874863
< R2 > 1.004942
< 1/R > 1.530536
< 1/R**2 > 3.202575

Total Energy= -1779.12129245 a.u.

Kinetic Energy= 1777.84803477 a.u.

Potential Energy= -3556.96932722 a.u.

Virial Ratio = -2.00071618

***** TESTING *****

1.0 - <1s 1s> = -0.1699E-05

1.0 - <2s 2s> = -0.1100E-05

1.0 - <3s 3s> = -0.7803E-07

1.0 - <4s 4s> = 0.7209E-06

1.0 - <2p 2p> = 0.4751E-06

1.0 - <3p 3p> = 0.8335E-07

1.0 - <3d 3d> = 0.1679E-05

<1s 2s> = -0.2971E-06

<1s 3s> = 0.1581E-05

<2s 3s> = 0.3666E-06

<1s 4s> = -0.1162E-06

<2s 4s> = -0.8092E-06

<3s 4s> = -0.5410E-06

<2p 3p> = -0.1055E-05

RETURN