RETURN

(4p 6 ) 1 S       Z=36       Kr 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 36.720500 0.957077 -0.301159 0.120838 0.038487
2 2s 31.111800 0.048295 -0.224630 0.106713 0.035084
3 2s 16.753900 -0.001340 0.985238 -0.473731 -0.155808
4 3s 45.113500 0.006469 0.000027 0.000517 0.000102
5 3s 12.517000 -0.000192 0.134207 -0.131052 -0.037482
6 3s 8.571500 -0.000043 -0.011226 0.580549 0.196315
7 3s 6.217100 0.000010 0.004686 0.644535 0.295835
8 4s 19.600500 0.000816 0.119437 -0.126985 -0.048888
9 4s 3.838800 -0.000004 -0.000706 0.009105 -0.476243
10 4s 2.591100 0.000005 0.000347 -0.001109 -0.530291
11 4s 1.810000 -0.000001 -0.000119 0.000560 -0.151842
ORB.ENERGY,a.u. -520.165459 -69.903072 -10.849459 -1.152929
NORM 0.999999 1.000001 1.000000 1.000001
< R > 0.042441 0.187256 0.537802 1.629394
< R2 > 0.002412 0.041281 0.331729 3.040362
< 1/R > 35.498112 7.918836 2.637553 0.804189
< 1/R**2 > 2531.637916 255.598771 42.495765 4.603794
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 38.028300 0.054135 -0.001435 0.001213
2 2p 14.693200 0.751976 -0.526859 -0.160462
3 3p 31.313600 0.118384 0.009958 0.007447
4 3p 11.783300 0.044500 0.120509 0.045141
5 3p 7.497200 0.001287 0.646740 0.191368
6 3p 5.388800 0.000557 0.401547 0.141683
7 4p 25.363800 0.076875 0.032338 0.014153
8 4p 3.521600 -0.000045 0.006341 -0.393849
9 4p 2.242400 0.000013 -0.000025 -0.538338
10 4p 1.447500 -0.000004 0.000066 -0.225021
ORB.ENERGY,a.u. -63.009777 -8.331494 -0.524182
NORM 1.000000 0.999999 1.000000
< R > 0.161876 0.542627 1.951590
< R2 > 0.032004 0.343536 4.454829
< 1/R > 7.868435 2.522771 0.669220
< 1/R**2 > 84.264309 13.706131 1.238783
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 19.129400 0.015286
2 3d 10.715800 0.245430
3 3d 6.680500 0.473937
4 3d 4.432200 0.335752
5 3d 2.759900 0.031469
ORB.ENERGY,a.u. -3.825228
NORM 0.999999
< R > 0.550879
< R2 > 0.371477
< 1/R > 2.276939
< 1/R**2 > 6.708297

Total Energy= -2754.24979947 a.u.

Kinetic Energy= 2752.05479478 a.u.

Potential Energy= -5506.30459426 a.u.

Virial Ratio = -2.00079759

***** TESTING *****

1.0 - <1s 1s> = 0.1447E-05

1.0 - <2s 2s> = -0.7892E-06

1.0 - <3s 3s> = -0.1931E-06

1.0 - <4s 4s> = -0.1141E-05

1.0 - <2p 2p> = -0.2345E-06

1.0 - <3p 3p> = 0.1088E-05

1.0 - <4p 4p> = 0.3310E-06

1.0 - <3d 3d> = 0.5740E-06

<1s 2s> = -0.1793E-05

<1s 3s> = 0.2044E-06

<2s 3s> = 0.1615E-05

<1s 4s> = -0.4085E-06

<2s 4s> = 0.4502E-06

<3s 4s> = 0.1280E-06

<2p 3p> = 0.1761E-06

<2p 4p> = 0.3535E-06

<3p 4p> = 0.5362E-06

RETURN