RETURN

(4d 10 ) 1 S       Z=46       Pd 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
1 1s 46.797400 0.963477 -0.309644 -0.133550 -0.054815
2 2s 39.760900 0.042281 -0.241461 -0.123434 -0.052756
3 2s 22.266100 -0.002125 0.972158 0.501753 0.214648
4 3s 57.824800 0.004837 0.000190 -0.000331 -0.000069
5 3s 17.169500 -0.000218 0.166151 0.174110 0.063272
6 3s 10.487600 -0.000076 -0.015150 -1.041445 -0.323329
7 3s 7.605900 0.000074 0.012539 -0.215033 -0.632043
8 4s 26.228300 0.001060 0.120928 0.128957 0.065935
9 4s 7.096800 -0.000036 -0.005154 0.010786 0.630734
10 4s 4.693200 0.000010 0.000654 -0.002595 0.712527
11 4s 3.187400 -0.000002 -0.000147 -0.000254 0.151216
ORB.ENERGY,a.u. -873.315913 -127.966552 -24.209082 -3.587289
NORM 1.000000 1.000000 1.000001 1.000000
< R > 0.033099 0.143552 0.389298 0.985959
< R2 > 0.001466 0.024225 0.173103 1.101818
< 1/R > 45.480535 10.353151 3.682838 1.371553
< 1/R**2 > 4152.170501 435.707554 83.041273 14.537074
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 58.812700 -0.000956 0.011820 0.007233
2 2p 23.015500 0.848032 -0.497355 -0.219932
3 3p 48.588600 -0.011945 0.038274 0.022796
4 3p 19.038000 0.219542 -0.111306 -0.031602
5 3p 10.913900 0.006054 0.652935 0.231305
6 3p 8.397500 -0.001285 0.482199 0.357808
7 4p 39.046700 -0.026699 0.050845 0.029584
8 4p 5.915100 0.000060 0.011737 -0.542403
9 4p 3.912000 -0.000073 0.000059 -0.579630
10 4p 2.516800 0.000001 0.000348 -0.103448
ORB.ENERGY,a.u. -118.531082 -20.374264 -2.330069
NORM 1.000001 1.000001 1.000001
< R > 0.122981 0.382314 1.068567
< R2 > 0.018416 0.169459 1.311051
< 1/R > 10.322539 3.589669 1.253044
< 1/R**2 > 144.473543 27.350537 4.501801
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 25.629100 0.012542 0.003306
2 3d 14.336600 0.417949 0.122300
3 3d 7.043400 0.282174 0.259777
4 3d 4.707500 0.007467 -0.458744
5 4d 11.123800 0.367116 0.080472
6 4d 3.399300 0.000776 -0.450081
7 4d 2.053200 -0.000099 -0.331187
8 4d 1.228600 0.000030 -0.115963
ORB.ENERGY,a.u. -13.363420 -0.335984
NORM 0.999998 1.000001
< R > 0.356138 1.533031
< R2 > 0.150820 2.951413
< 1/R > 3.420143 0.892660
< 1/R**2 > 14.708077 1.519596

Total Energy= -4942.07736364 a.u.

Kinetic Energy= 4937.92253928 a.u.

Potential Energy= -9879.99990292 a.u.

Virial Ratio = -2.00084141

***** TESTING *****

1.0 - <1s 1s> = -0.1992E-06

1.0 - <2s 2s> = 0.3647E-06

1.0 - <3s 3s> = -0.8443E-06

1.0 - <4s 4s> = 0.2341E-07

1.0 - <2p 2p> = -0.9663E-06

1.0 - <3p 3p> = -0.8417E-06

1.0 - <4p 4p> = -0.1286E-05

1.0 - <3d 3d> = 0.1719E-05

1.0 - <4d 4d> = -0.1418E-05

<1s 2s> = 0.1025E-05

<1s 3s> = 0.8852E-07

<2s 3s> = 0.1315E-06

<1s 4s> = 0.7297E-06

<2s 4s> = 0.8569E-06

<3s 4s> = -0.3188E-06

<2p 3p> = -0.5293E-06

<2p 4p> = -0.6841E-06

<3p 4p> = -0.1084E-05

<3d 4d> = -0.9923E-06

RETURN