RETURN

(4d 10 5s 2 ) 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 5s - electron
1 1s 48.203700 0.863070 0.023560 -0.007490 -0.001510 -0.000430
2 1s 33.248000 0.154700 0.493680 -0.218940 -0.093890 0.016000
3 2s 22.094400 -0.157510 0.226460 -1.334410 -0.579730 0.066680
4 2s 20.762300 0.145770 -1.400580 2.066340 0.894320 -0.114480
5 3s 15.055400 -0.008620 -0.053020 -0.060090 0.028660 -0.013760
6 3s 10.127600 0.002650 0.004770 -1.142280 -0.708240 0.126490
7 4s 5.859590 -0.000670 -0.000670 -0.026760 0.771050 -0.175130
8 4s 3.981970 0.000370 0.000410 0.005760 0.424630 -0.018640
9 5s 2.270950 -0.000090 -0.000090 -0.001160 0.008830 0.332690
10 5s 1.202560 0.000040 0.000040 0.000440 -0.001960 0.553430
11 5s 0.596230 -0.000010 -0.000010 -0.000140 0.000600 0.375410
ORB.ENERGY,a.u. -913.661540 -134.705830 -25.740920 -3.818810 -0.019170
NORM 1.000005 1.000000 1.000001 1.000012 1.000009
< R > 0.032386 0.140269 0.378809 0.948990 5.022689
< R2 > 0.001403 0.023127 0.163867 1.019532 32.194936
< 1/R > 46.479350 10.597336 3.788213 1.427366 0.269426
< 1/R**2 > 4335.567429 456.317639 87.873589 15.794924 0.458928
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 30.636900 -0.133060 0.029400 0.009220
2 2p 20.009700 -0.867530 0.474470 0.193170
3 3p 11.430100 -0.034310 -0.457860 -0.169230
4 3p 9.244480 0.016420 -0.658340 -0.405910
5 4p 5.813750 -0.001520 -0.028260 0.629930
6 4p 3.798810 0.000650 0.006800 0.520420
7 4p 2.353580 -0.000140 -0.001890 0.045350
ORB.ENERGY,a.u. -125.008020 -21.768580 -2.493420
NORM 0.999998 0.999992 0.999987
< R > 0.120093 0.371383 1.023120
< R2 > 0.017556 0.159864 1.199759
< 1/R > 10.568007 3.696697 1.310196
< 1/R**2 > 151.372629 28.960428 4.920977
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 16.244000 0.251450 -0.083000
2 3d 9.204350 0.777390 -0.243210
3 4d 5.311370 0.041360 0.445440
4 4d 3.016320 -0.007990 0.560190
5 4d 1.632860 0.002090 0.192290
ORB.ENERGY,a.u. -14.501200 -0.353490
NORM 0.999992 0.999996
< R > 0.344498 1.374033
< R2 > 0.140904 2.312165
< 1/R > 3.530296 0.979894
< 1/R**2 > 15.640678 1.803826

Total Energy= -5202.05274940 a.u.

Kinetic Energy= 5197.41307277 a.u.

Potential Energy= -10399.46582217 a.u.

Virial Ratio = -2.00089269

***** TESTING *****

1.0 - <1s 1s> = -0.5071E-05

1.0 - <2s 2s> = -0.2472E-06

1.0 - <3s 3s> = -0.9237E-06

1.0 - <4s 4s> = -0.1179E-04

1.0 - <5s 5s> = -0.8844E-05

1.0 - <2p 2p> = 0.1898E-05

1.0 - <3p 3p> = 0.8374E-05

1.0 - <4p 4p> = 0.1323E-04

1.0 - <3d 3d> = 0.8405E-05

1.0 - <4d 4d> = 0.4049E-05

<1s 2s> = 0.5961E-05

<1s 3s> = 0.3100E-05

<2s 3s> = -0.2732E-05

<1s 4s> = 0.2577E-05

<2s 4s> = -0.5676E-05

<3s 4s> = 0.4295E-05

<1s 5s> = 0.1043E-04

<2s 5s> = 0.2254E-06

<3s 5s> = -0.1040E-04

<4s 5s> = 0.7866E-05

<2p 3p> = 0.1339E-05

<2p 4p> = -0.7248E-05

<3p 4p> = 0.2328E-05

<3d 4d> = -0.2635E-05

RETURN