RETURN

(4d 10 ) 1 S       Z=47       Ag +

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 48.210600 0.865010 0.030480 -0.009440 -0.001250
2 1s 32.558600 0.155880 0.497070 -0.222400 -0.097170
3 2s 21.742500 -0.277430 0.067630 -1.720620 -0.658390
4 2s 20.742800 0.265760 -1.242890 2.460780 0.968970
5 3s 15.838900 -0.013120 -0.063470 -0.046470 0.043430
6 3s 10.181100 0.003310 0.003450 -1.154540 -0.712390
7 4s 5.866530 -0.001410 -0.001040 -0.037080 0.759620
8 4s 4.105900 0.001780 0.001430 0.021650 0.347990
9 4s 3.442090 -0.000960 -0.000740 -0.010350 0.092550
ORB.ENERGY,a.u. -914.123910 -135.165540 -26.202280 -4.285180
NORM 1.000006 1.000010 1.000013 0.999998
< R > 0.032386 0.140271 0.378848 0.950190
< R2 > 0.001403 0.023127 0.163900 1.022257
< 1/R > 46.479410 10.597377 3.787882 1.425635
< 1/R**2 > 4335.670929 456.361649 87.861853 15.750389
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 30.590200 -0.134180 0.030880 0.009830
2 2p 19.994700 -0.867150 0.471930 0.192020
3 3p 10.818500 -0.038410 -0.773160 -0.306910
4 3p 8.520370 0.023630 -0.344520 -0.293680
5 4p 6.178000 -0.005200 -0.024290 0.511680
6 4p 4.214990 0.002290 0.005860 0.568130
7 4p 2.890070 -0.000580 -0.002100 0.142180
ORB.ENERGY,a.u. -125.468610 -22.230840 -2.964100
NORM 0.999999 1.000000 0.999998
< R > 0.120093 0.371404 1.023028
< R2 > 0.017556 0.159883 1.198769
< 1/R > 10.568050 3.696476 1.309820
< 1/R**2 > 151.370710 28.959106 4.917201
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 16.522700 0.231940 -0.075660
2 3d 9.364710 0.785030 -0.253290
3 4d 5.704370 0.056600 0.321390
4 4d 3.528680 -0.010750 0.544780
5 4d 2.010460 0.002390 0.317980
ORB.ENERGY,a.u. -14.964020 -0.824670
NORM 1.000012 0.999999
< R > 0.344476 1.353829
< R2 > 0.140885 2.216725
< 1/R > 3.530614 0.987743
< 1/R**2 > 15.644184 1.825665

Total Energy= -5201.86069724 a.u.

Kinetic Energy= 5197.33127020 a.u.

Potential Energy= -10399.19196744 a.u.

Virial Ratio = -2.00087149

***** TESTING *****

1.0 - <1s 1s> = -0.5891E-05

1.0 - <2s 2s> = -0.1033E-04

1.0 - <3s 3s> = -0.1302E-04

1.0 - <4s 4s> = 0.1897E-05

1.0 - <2p 2p> = 0.1071E-05

1.0 - <3p 3p> = -0.2396E-06

1.0 - <4p 4p> = 0.2292E-05

1.0 - <3d 3d> = -0.1243E-04

1.0 - <4d 4d> = 0.1189E-05

<1s 2s> = 0.8634E-05

<1s 3s> = 0.5365E-05

<2s 3s> = 0.2668E-05

<1s 4s> = -0.4821E-05

<2s 4s> = 0.1514E-04

<3s 4s> = -0.5661E-05

<2p 3p> = 0.1105E-05

<2p 4p> = -0.4776E-05

<3p 4p> = -0.4229E-05

<3d 4d> = 0.9445E-07

RETURN