RETURN

(5s 1 ) 2 S       Z=38       Sr +

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 39.077500 -0.849870 0.031710 -0.011530 -0.004030 0.001280
2 1s 26.662500 -0.169760 0.474330 -0.196500 -0.069930 0.021130
3 2s 19.132000 0.049970 -0.175960 -0.186630 -0.084950 0.026980
4 2s 15.617300 -0.034130 -1.017790 0.857590 0.335960 -0.103720
5 3s 9.104330 0.010850 -0.036030 -0.478220 -0.178770 0.055260
6 3s 6.930720 -0.009650 0.017490 -0.708740 -0.371660 0.117120
7 4s 4.163820 0.024720 -0.024900 -0.026350 0.608810 -0.170890
8 4s 2.826730 -0.090870 0.088320 0.044780 0.459520 -0.402510
9 5s 3.174540 0.071590 -0.069170 -0.032910 0.081280 0.216850
10 5s 1.673950 0.001030 -0.001140 -0.001340 0.014370 0.519650
11 5s 1.129430 -0.000290 0.000340 0.000520 -0.002760 0.570540
ORB.ENERGY,a.u. -583.909170 -80.611610 -13.694890 -2.113400 -0.378870
NORM 0.999991 1.000010 0.999997 1.000018 0.999996
< R > 0.040173 0.176542 0.499705 1.391646 4.114210
< R2 > 0.002161 0.036680 0.286037 2.193888 18.964783
< 1/R > 37.493437 8.404401 2.845647 0.947512 0.302009
< 1/R**2 > 2823.066496 287.655811 49.514712 6.596242 0.655467
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 25.246300 -0.126720 0.032170 0.009140
2 2p 15.789000 -0.874910 0.427620 0.141340
3 3p 8.529460 -0.035000 -0.655180 -0.241350
4 3p 6.005020 0.016900 -0.468150 -0.195680
5 4p 4.019200 -0.006490 -0.003640 0.412140
6 4p 2.769300 0.004350 -0.000930 0.542790
7 4p 1.976470 -0.001460 0.000210 0.189950
ORB.ENERGY,a.u. -73.216850 -10.920380 -1.315390
NORM 1.000011 1.000000 0.999995
< R > 0.152274 0.500494 1.572281
< R2 > 0.028299 0.291658 2.833147
< 1/R > 8.358156 2.736315 0.831180
< 1/R**2 > 94.988444 16.059928 1.939981
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 13.268600 0.177940
2 3d 7.495280 0.617480
3 3d 4.575260 0.294170
ORB.ENERGY,a.u. -5.914600
NORM 1.000011
< R > 0.494995
< R2 > 0.297143
< 1/R > 2.510833
< 1/R**2 > 8.082806

Total Energy= -3133.87172601 a.u.

Kinetic Energy= 3131.31125481 a.u.

Potential Energy= -6265.18298082 a.u.

Virial Ratio = -2.00081770

***** TESTING *****

1.0 - <1s 1s> = 0.9112E-05

1.0 - <2s 2s> = -0.1007E-04

1.0 - <3s 3s> = 0.2803E-05

1.0 - <4s 4s> = -0.1751E-04

1.0 - <5s 5s> = 0.3702E-05

1.0 - <2p 2p> = -0.1101E-04

1.0 - <3p 3p> = -0.2072E-06

1.0 - <4p 4p> = 0.5191E-05

1.0 - <3d 3d> = -0.1090E-04

<1s 2s> = -0.1594E-05

<1s 3s> = -0.2147E-05

<2s 3s> = 0.4653E-05

<1s 4s> = -0.1411E-05

<2s 4s> = 0.7689E-05

<3s 4s> = 0.6177E-05

<1s 5s> = -0.1639E-04

<2s 5s> = -0.4629E-05

<3s 5s> = 0.5946E-05

<4s 5s> = 0.2939E-05

<2p 3p> = -0.3297E-05

<2p 4p> = -0.7220E-05

<3p 4p> = -0.1644E-05

RETURN