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 2.

ROOTHAAN-HARTREE-FOCK WAVE FUNCTIONS:

Bunge C.F. et all, // Atomic Data and Nuclear Data Tables 53,113-162(1993)

Bunge C.F. at all //Phys. Rev. A46, 3691-3696(1992)

www.ccl.net/cca/data/atomic-RHF-wavefunctions/index.shtml

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 47.851400 0.962576 0.309871 -0.134351 0.055923 0.011744
2 2s 40.978700 0.043178 0.228566 -0.118518 0.051198 0.010877
3 2s 22.003500 -0.001792 -1.017441 0.533350 -0.230754 -0.048947
4 3s 59.233400 0.004598 0.000077 -0.000484 0.000190 0.000002
5 3s 14.265800 -0.000095 -0.229517 0.240470 -0.109861 -0.017119
6 3s 9.832100 -0.000064 0.207153 -1.582931 0.833102 0.170582
7 4s 26.887400 0.000892 -0.105288 0.128920 -0.065026 -0.014950
8 4s 6.146200 -0.000005 -0.001975 -0.011704 -0.694923 -0.200263
9 4s 4.162800 0.000005 0.000556 0.000035 -0.526878 -0.085225
10 5s 12.023700 0.000047 -0.097011 0.272133 -0.057381 0.000512
11 5s 2.665300 -0.000002 -0.000103 -0.000238 -0.015230 0.266367
12 5s 1.600100 0.000000 0.000045 0.000089 0.001617 0.554588
13 5s 0.996400 0.000000 -0.000015 -0.000027 -0.000589 0.343864
ORB.ENERGY,a.u. -913.835587 -134.878402 -25.917812 -4.001481 -0.219972
NORM 1.000001 0.999999 0.999999 1.000000 0.999999
< R > 0.032386 0.140267 0.378839 0.949403 3.655959
< R2 > 0.001403 0.023127 0.163895 1.020638 15.577442
< 1/R > 46.479104 10.597353 3.787877 1.427064 0.344267
< 1/R**2 > 4336.207489 456.400963 87.852235 15.794326 0.782624
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 59.675500 -0.000486 0.012015 0.007326
2 2p 23.444200 0.852285 -0.504748 -0.225437
3 3p 49.284600 -0.010777 0.038779 0.023026
4 3p 19.407300 0.212194 -0.108002 -0.031813
5 3p 11.113300 0.005206 0.693682 0.248680
6 3p 8.588400 -0.001057 0.442503 0.362284
7 4p 39.698300 -0.025296 0.050594 0.029300
8 4p 6.192100 0.000004 0.011693 -0.544134
9 4p 4.098000 -0.000056 0.000268 -0.593807
10 4p 2.666400 -0.000002 0.000287 -0.097203
ORB.ENERGY,a.u. -125.181574 -21.945422 -2.676802
NORM 1.000001 1.000001 0.999999
< R > 0.120088 0.371419 1.023202
< R2 > 0.017555 0.159896 1.199841
< 1/R > 10.568391 3.696055 1.310062
< 1/R**2 > 151.392344 28.964945 4.921956
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 26.532000 0.011443 0.003198
2 3d 14.858400 0.408967 0.127221
3 3d 7.408900 0.293527 0.292865
4 3d 5.031700 0.010359 -0.473484
5 4d 11.582700 0.360675 0.081591
6 4d 3.674200 0.000592 -0.461096
7 4d 2.305700 -0.000043 -0.323613
8 4d 1.459400 0.000013 -0.089292
ORB.ENERGY,a.u. -14.678189 -0.537384
NORM 1.000000 0.999998
< R > 0.344427 1.369798
< R2 > 0.140869 2.291408
< 1/R > 3.531194 0.981687
< 1/R**2 > 15.654436 1.809896

Total Energy= -5202.07100558 a.u.

Kinetic Energy= 5197.70183054 a.u.

Potential Energy= -10399.77283613 a.u.

Virial Ratio = -2.00084060

***** TESTING *****

1.0 - <1s 1s> = -0.1219E-05

1.0 - <2s 2s> = 0.8675E-06

1.0 - <3s 3s> = 0.7141E-06

1.0 - <4s 4s> = 0.3330E-06

1.0 - <5s 5s> = 0.5408E-06

1.0 - <2p 2p> = -0.1349E-05

1.0 - <3p 3p> = -0.1050E-05

1.0 - <4p 4p> = 0.8240E-06

1.0 - <3d 3d> = 0.2802E-06

1.0 - <4d 4d> = 0.1927E-05

<1s 2s> = 0.1855E-06

<1s 3s> = 0.9306E-07

<2s 3s> = 0.1568E-06

<1s 4s> = 0.4678E-06

<2s 4s> = 0.3377E-07

<3s 4s> = 0.5720E-06

<1s 5s> = -0.7498E-06

<2s 5s> = 0.1928E-06

<3s 5s> = 0.6286E-06

<4s 5s> = 0.5595E-06

<2p 3p> = 0.4842E-06

<2p 4p> = -0.3746E-06

<3p 4p> = -0.1996E-06

<3d 4d> = -0.2575E-07

RETURN