RETURN

(5s 2 ) 1 S       Z=39       Y +

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 4s - electron 5s - electron
1 1s 27.052400 -0.161900 -0.477720 -0.201890 -0.075800 -0.024180
2 1s 40.055300 -0.857790 -0.035300 -0.011840 -0.003950 -0.001570
3 2s 15.947700 -0.045070 0.923430 0.914210 0.374720 0.127620
4 2s 19.003400 0.060220 0.275360 -0.218580 -0.102530 -0.037730
5 3s 7.514790 -0.005220 -0.007720 -0.912430 -0.481130 -0.160620
6 3s 10.295900 0.008790 0.030450 -0.285730 -0.099650 -0.035480
7 4s 3.028490 -0.003870 -0.003180 0.019380 0.519960 0.234230
8 4s 4.324730 0.002970 0.002610 -0.031400 0.625220 0.233450
9 5s 2.658310 0.002930 0.002250 -0.010820 0.002490 -0.120960
10 5s 2.004350 -0.001240 -0.000900 0.003430 0.005960 -0.304350
11 5s 1.353560 0.000240 0.000170 -0.000520 -0.000390 -0.735560
ORB.ENERGY,a.u. -617.104670 -86.174990 -15.120600 -2.517950 -0.434860
NORM 0.999997 1.000015 1.000002 1.000001 0.999995
< R > 0.039129 0.171621 0.482486 1.299978 3.651746
< R2 > 0.002050 0.034658 0.266516 1.908481 14.907735
< 1/R > 38.491665 8.647657 2.950836 1.018609 0.342247
< 1/R**2 > 2975.148298 304.482167 53.264455 7.722753 0.875487
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 16.270300 -0.876120 0.433740 0.152100
2 2p 25.933300 -0.125290 0.031490 0.009370
3 3p 6.225240 0.017420 -0.445490 -0.206060
4 3p 8.763690 -0.035330 -0.678990 -0.264400
5 4p 2.823050 0.003520 -0.000620 0.590030
6 4p 4.179570 -0.006000 -0.002920 0.488320
7 4p 1.886710 -0.001060 0.000190 0.071910
ORB.ENERGY,a.u. -78.526790 -12.214800 -1.634680
NORM 1.000001 0.999991 0.999998
< R > 0.147878 0.481718 1.450184
< R2 > 0.026680 0.269955 2.401708
< 1/R > 8.603215 2.843547 0.904474
< 1/R**2 > 100.598101 17.314510 2.310366
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 7.807810 0.634020
2 3d 13.847800 0.173000
3 3d 4.805280 0.278290
ORB.ENERGY,a.u. -6.958090
NORM 0.999998
< R > 0.471400
< R2 > 0.268530
< 1/R > 2.626782
< 1/R**2 > 8.816947

Total Energy= -3334.12649081 a.u.

Kinetic Energy= 3331.42823719 a.u.

Potential Energy= -6665.55472800 a.u.

Virial Ratio = -2.00080994

***** TESTING *****

1.0 - <1s 1s> = 0.2574E-05

1.0 - <2s 2s> = -0.1531E-04

1.0 - <3s 3s> = -0.1589E-05

1.0 - <4s 4s> = -0.6758E-06

1.0 - <5s 5s> = 0.5225E-05

1.0 - <2p 2p> = -0.7889E-06

1.0 - <3p 3p> = 0.8879E-05

1.0 - <4p 4p> = 0.2242E-05

1.0 - <3d 3d> = 0.2182E-05

<1s 2s> = -0.1872E-05

<1s 3s> = 0.6852E-05

<2s 3s> = -0.4453E-05

<1s 4s> = -0.1091E-04

<2s 4s> = 0.1879E-05

<3s 4s> = -0.5018E-05

<1s 5s> = -0.8917E-05

<2s 5s> = -0.6223E-05

<3s 5s> = 0.3383E-05

<4s 5s> = -0.1258E-05

<2p 3p> = 0.7297E-07

<2p 4p> = 0.3738E-05

<3p 4p> = 0.8420E-05

RETURN