RETURN

(4d 10 5s 1 ) 2 S       Z=47       Ag 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 48.271400 0.853210 0.015410 0.004050 -0.000370 -0.000190
2 1s 34.049400 0.162870 0.489950 0.216980 -0.092480 0.019870
3 2s 21.936700 -0.284520 1.812270 3.458880 -1.550340 0.310240
4 2s 21.320900 0.273260 -2.976010 -4.173590 1.860190 -0.374990
5 3s 14.149200 -0.007570 -0.055010 0.049460 0.040190 -0.014830
6 3s 10.138000 0.003280 0.010940 1.139580 -0.719400 0.165440
7 4s 5.871820 -0.000880 -0.001780 0.029930 0.770340 -0.217600
8 4s 3.987700 0.000580 0.001180 -0.008470 0.424640 -0.055670
9 5s 2.664010 -0.000240 -0.000450 0.002770 0.011330 0.252800
10 5s 1.650080 0.000130 0.000240 -0.001320 -0.001640 0.510230
11 5s 1.041860 -0.000050 -0.000080 0.000440 0.000740 0.394850
ORB.ENERGY,a.u. -913.837990 -134.881030 -25.918890 -4.000760 -0.219720
NORM 1.000009 0.999995 1.000002 1.000005 1.000000
< R > 0.032386 0.140268 0.378831 0.949398 3.649292
< R2 > 0.001403 0.023127 0.163887 1.020592 15.485387
< 1/R > 46.479388 10.597250 3.787942 1.426952 0.344444
< 1/R**2 > 4335.590734 456.280465 87.852597 15.785638 0.782525
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 30.615600 -0.133830 0.030490 0.009470
2 2p 19.995800 -0.867450 0.472680 0.192860
3 3p 11.008800 -0.036750 -0.654960 -0.260690
4 3p 8.865840 0.020460 -0.462000 -0.322510
5 4p 5.909580 -0.002910 -0.026490 0.596540
6 4p 3.924360 0.001300 0.006870 0.536580
7 4p 2.550690 -0.000320 -0.002130 0.071010
ORB.ENERGY,a.u. -125.183570 -21.946570 -2.676110
NORM 0.999994 0.999983 0.999985
< R > 0.120092 0.371398 1.023198
< R2 > 0.017556 0.159880 1.199860
< 1/R > 10.567983 3.696354 1.310039
< 1/R**2 > 151.372110 28.956937 4.919792
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 16.462000 0.234880 -0.074460
2 3d 9.360280 0.780190 -0.257090
3 4d 5.936840 0.055110 0.290700
4 4d 3.533840 -0.006180 0.605320
5 4d 1.886070 0.001170 0.301580
ORB.ENERGY,a.u. -14.679090 -0.536670
NORM 0.999997 1.000010
< R > 0.344483 1.369145
< R2 > 0.140888 2.286003
< 1/R > 3.530401 0.981925
< 1/R**2 > 15.641557 1.809890

Total Energy= -5202.05987085 a.u.

Kinetic Energy= 5197.49380379 a.u.

Potential Energy= -10399.55367464 a.u.

Virial Ratio = -2.00087851

***** TESTING *****

1.0 - <1s 1s> = -0.8649E-05

1.0 - <2s 2s> = 0.4999E-05

1.0 - <3s 3s> = -0.2297E-05

1.0 - <4s 4s> = -0.5401E-05

1.0 - <5s 5s> = -0.3170E-07

1.0 - <2p 2p> = 0.5809E-05

1.0 - <3p 3p> = 0.1722E-04

1.0 - <4p 4p> = 0.1465E-04

1.0 - <3d 3d> = 0.2600E-05

1.0 - <4d 4d> = -0.9566E-05

<1s 2s> = 0.3208E-05

<1s 3s> = -0.1417E-04

<2s 3s> = -0.4961E-06

<1s 4s> = 0.2592E-05

<2s 4s> = -0.4997E-05

<3s 4s> = -0.2917E-05

<1s 5s> = -0.9045E-06

<2s 5s> = 0.1001E-04

<3s 5s> = -0.1314E-04

<4s 5s> = 0.3915E-05

<2p 3p> = 0.2124E-05

<2p 4p> = -0.6167E-05

<3p 4p> = -0.2659E-05

<3d 4d> = 0.5588E-05

RETURN