RETURN

(5s 2 ) 1 S       Z=38       Sr 0

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 39.088800 0.847900 0.029710 0.009380 0.002950 0.000620
2 1s 26.964800 0.169770 0.469860 0.196930 0.070680 0.018460
3 2s 18.303100 -0.058790 -0.184910 0.303850 0.131680 0.033090
4 2s 15.699100 0.045310 -0.997180 -0.982350 -0.385590 -0.098690
5 3s 9.886510 -0.006840 -0.034130 0.304980 0.107110 0.024850
6 3s 7.191560 0.003750 0.009080 0.888220 0.441390 0.122280
7 4s 4.166740 -0.001140 -0.001890 0.024260 -0.570300 -0.187730
8 4s 2.845860 0.000780 0.001260 -0.007730 -0.566030 -0.134370
9 5s 1.831550 -0.000370 -0.000550 0.002890 -0.017780 0.301640
10 5s 1.204200 0.000250 0.000370 -0.001800 0.004380 0.552770
11 5s 0.817290 -0.000090 -0.000140 0.000640 -0.001190 0.281520
ORB.ENERGY,a.u. -583.688100 -80.390920 -13.475080 -1.896850 -0.178430
NORM 1.000016 1.000007 1.000008 1.000007 1.000014
< R > 0.040175 0.176539 0.499696 1.390924 4.632689
< R2 > 0.002161 0.036679 0.286024 2.191457 24.490327
< 1/R > 37.494296 8.404445 2.845745 0.948069 0.268680
< 1/R**2 > 2823.176232 287.664101 49.514849 6.605614 0.483569
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 25.132500 -0.129720 0.033290 0.009450
2 2p 15.767000 -0.872470 0.426730 0.140750
3 3p 8.489460 -0.033470 -0.677850 -0.249940
4 3p 5.918830 0.015770 -0.448950 -0.186890
5 4p 3.962550 -0.005680 0.001180 0.453970
6 4p 2.642500 0.003380 -0.002910 0.579210
7 4p 1.772610 -0.001070 0.000850 0.115580
ORB.ENERGY,a.u. -72.995840 -10.700030 -1.098210
NORM 1.000010 0.999989 1.000011
< R > 0.152273 0.500507 1.577566
< R2 > 0.028299 0.291680 2.856840
< 1/R > 8.358221 2.736178 0.829107
< 1/R**2 > 94.987094 16.058720 1.931053
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 13.083800 0.190340
2 3d 7.354530 0.629840
3 3d 4.487990 0.269610
ORB.ENERGY,a.u. -5.694110
NORM 1.000001
< R > 0.495038
< R2 > 0.297228
< 1/R > 2.510623
< 1/R**2 > 8.080944

Total Energy= -3134.06903928 a.u.

Kinetic Energy= 3131.50071545 a.u.

Potential Energy= -6265.56975473 a.u.

Virial Ratio = -2.00082016

***** TESTING *****

1.0 - <1s 1s> = -0.1625E-04

1.0 - <2s 2s> = -0.6966E-05

1.0 - <3s 3s> = -0.7855E-05

1.0 - <4s 4s> = -0.7480E-05

1.0 - <5s 5s> = -0.1409E-04

1.0 - <2p 2p> = -0.1042E-04

1.0 - <3p 3p> = 0.1128E-04

1.0 - <4p 4p> = -0.1139E-04

1.0 - <3d 3d> = -0.1081E-05

<1s 2s> = -0.9652E-05

<1s 3s> = 0.2242E-05

<2s 3s> = -0.5261E-05

<1s 4s> = -0.2652E-05

<2s 4s> = -0.3852E-05

<3s 4s> = -0.6810E-05

<1s 5s> = -0.6908E-05

<2s 5s> = -0.3019E-05

<3s 5s> = 0.1559E-05

<4s 5s> = -0.1781E-05

<2p 3p> = -0.1367E-05

<2p 4p> = -0.3658E-05

<3p 4p> = 0.4445E-05

RETURN