RETURN

(4s 1 ) 2 S       Z=19       K 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
1 1s 19.135000 -0.936190 0.276120 0.092670 -0.018250
2 1s 31.525000 -0.013850 0.000550 -0.000660 0.000310
3 2s 16.498600 -0.063420 0.147250 0.049800 -0.008990
4 2s 7.674100 -0.000140 -0.951990 -0.335470 0.063500
5 3s 6.685080 -0.001390 -0.192890 -0.213450 0.050150
6 3s 4.041020 0.001890 -0.000590 0.438550 -0.113460
7 3s 2.669190 -0.002120 -0.007040 0.652000 -0.114740
8 4s 2.597940 0.001180 0.003270 0.097490 -0.030650
9 4s 0.562030 -0.000050 -0.000160 0.005600 0.051900
10 4s 1.290170 -0.000150 -0.000450 0.019320 0.334310
11 4s 0.766410 0.000110 0.000330 -0.011610 0.704170
ORB.ENERGY,a.u. -133.533110 -14.490000 -1.748790 -0.147390
NORM 1.000017 1.000004 0.999988 1.000004
< R > 0.081468 0.386391 1.276954 5.244963
< R2 > 0.008914 0.176595 1.883174 31.518422
< 1/R > 18.547715 3.797730 1.074879 0.236463
< 1/R**2 > 693.263258 59.259201 6.814532 0.294714
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 8.641870 0.667430 -0.207970
2 2p 15.193600 0.042070 -0.011760
3 3p 6.913590 0.347520 -0.127440
4 3p 3.261630 0.013980 0.567180
5 3p 2.009840 -0.009440 0.452730
6 3p 1.688760 0.005260 0.093400
ORB.ENERGY,a.u. -11.519350 -0.954420
NORM 1.000013 1.000007
< R > 0.349427 1.436673
< R2 > 0.150799 2.438949
< 1/R > 3.697092 0.938977
< 1/R**2 > 18.926174 1.946111

Total Energy= -599.34547427 a.u.

Kinetic Energy= 599.17209437 a.u.

Potential Energy= -1198.51756864 a.u.

Virial Ratio = -2.00028937

***** TESTING *****

1.0 - <1s 1s> = -0.1661E-04

1.0 - <2s 2s> = -0.4184E-05

1.0 - <3s 3s> = 0.1206E-04

1.0 - <4s 4s> = -0.3570E-05

1.0 - <2p 2p> = -0.1349E-04

1.0 - <3p 3p> = -0.7339E-05

<1s 2s> = -0.8388E-05

<1s 3s> = 0.5342E-05

<2s 3s> = -0.7338E-05

<1s 4s> = -0.2625E-05

<2s 4s> = -0.6061E-05

<3s 4s> = -0.3999E-05

<2p 3p> = 0.7086E-05

RETURN