RETURN

(4p 4 ) 3 P       Z=34       Se 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 34.712500 0.955079 -0.298867 -0.117604 -0.034379
2 2s 29.378600 0.050500 -0.221711 -0.102968 -0.030932
3 2s 15.740000 -0.001361 0.981133 0.461461 0.138682
4 3s 42.757500 0.006777 -0.000034 -0.000545 -0.000114
5 3s 11.749400 -0.000279 0.131114 0.126802 0.037692
6 3s 8.022200 0.000006 -0.008785 -0.586337 -0.197476
7 3s 5.652800 -0.000012 0.003839 -0.635716 -0.240944
8 4s 18.323700 0.000911 0.121953 0.125109 0.042941
9 4s 3.410600 0.000000 -0.000550 -0.008229 0.430881
10 4s 2.289600 0.000001 0.000298 0.001502 0.532759
11 4s 1.584500 0.000000 -0.000102 -0.000557 0.178817
ORB.ENERGY,a.u. -460.867399 -60.668866 -8.932097 -0.837378
NORM 1.000001 0.999999 1.000001 1.000000
< R > 0.044978 0.199330 0.581534 1.869230
< R2 > 0.002710 0.046790 0.388448 4.015442
< 1/R > 33.502734 7.434382 2.433148 0.695413
< 1/R**2 > 2255.512070 225.425032 36.124914 3.331194
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 35.216500 0.064815 -0.008694 -0.001192
2 2p 13.369100 0.719004 -0.474977 -0.125022
3 3p 28.958400 0.144057 -0.009411 0.000418
4 3p 10.063800 0.026166 0.181185 0.054010
5 3p 6.671800 0.000188 0.636415 0.173494
6 3p 4.743800 0.000765 0.354144 0.093637
7 4p 23.424600 0.097238 0.013955 0.006379
8 4p 3.029700 -0.000071 0.005093 -0.358802
9 4p 1.921800 0.000023 0.000316 -0.538721
10 4p 1.245100 -0.000011 0.000151 -0.242599
ORB.ENERGY,a.u. -54.268896 -6.661518 -0.402851
NORM 1.000002 1.000000 1.000000
< R > 0.172758 0.592268 2.299617
< R2 > 0.036478 0.410405 6.195874
< 1/R > 7.379122 2.311201 0.562826
< 1/R**2 > 74.184244 11.550352 0.857378
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 17.690600 0.016536
2 3d 9.816700 0.244834
3 3d 6.105100 0.448354
4 3d 3.937900 0.358333
5 3d 2.489200 0.047754
ORB.ENERGY,a.u. -2.649622
NORM 1.000000
< R > 0.622432
< R2 > 0.480001
< 1/R > 2.039610
< 1/R**2 > 5.443419

Total Energy= -2401.64644633 a.u.

Kinetic Energy= 2399.86831220 a.u.

Potential Energy= -4801.51475853 a.u.

Virial Ratio = -2.00074093

***** TESTING *****

1.0 - <1s 1s> = -0.6002E-06

1.0 - <2s 2s> = 0.9535E-06

1.0 - <3s 3s> = -0.6162E-06

1.0 - <4s 4s> = 0.3456E-06

1.0 - <2p 2p> = -0.1688E-05

1.0 - <3p 3p> = 0.2081E-06

1.0 - <4p 4p> = -0.2290E-06

1.0 - <3d 3d> = 0.9634E-07

<1s 2s> = 0.1657E-07

<1s 3s> = 0.3671E-06

<2s 3s> = -0.8199E-07

<1s 4s> = -0.3510E-06

<2s 4s> = -0.5495E-06

<3s 4s> = -0.9264E-06

<2p 3p> = -0.4931E-06

<2p 4p> = 0.7022E-06

<3p 4p> = 0.4525E-06

RETURN