RETURN

(5p 5 ) 2 P       Z=53       I 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 54.363900 0.861260 0.017650 0.008370 0.001620 0.000210
2 1s 37.740000 0.158040 0.504290 0.223920 0.104610 0.036160
3 2s 27.610500 -0.062190 0.089680 0.435900 0.204650 0.067260
4 2s 23.543000 0.046620 -1.273200 -1.158390 -0.541890 -0.182010
5 3s 15.587800 -0.009540 -0.060380 -0.150190 -0.228570 -0.097910
6 3s 12.259100 0.005840 0.021960 1.312420 0.979290 0.373400
7 4s 7.328660 -0.001640 -0.003550 0.052940 -0.662880 -0.317120
8 4s 5.449220 0.001180 0.002460 -0.019600 -0.553280 -0.197800
9 5s 3.655140 -0.000460 -0.000870 0.005210 -0.016610 0.447150
10 5s 2.506770 0.000290 0.000530 -0.002940 0.003290 0.532300
11 5s 1.727220 -0.000090 -0.000170 0.000890 -0.001170 0.185980
ORB.ENERGY,a.u. -1177.185230 -180.949510 -37.934480 -7.244390 -0.821070
NORM 1.000009 0.999998 0.999993 0.999989 0.999997
< R > 0.028678 0.123312 0.326106 0.769047 2.094404
< R2 > 0.001100 0.017861 0.121336 0.666419 4.971395
< 1/R > 52.470972 12.064787 4.421269 1.782088 0.611057
< 1/R**2 > 5523.691019 590.698106 119.720636 25.059225 3.072026
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron 5p - electron
1 2p 34.231500 0.136340 0.028430 -0.009240 -0.002690
2 2p 22.817200 0.865040 0.495430 -0.224710 -0.066300
3 3p 12.343300 0.058250 -0.714060 0.138500 0.014730
4 3p 11.209900 -0.043440 -0.390190 0.538000 0.199200
5 4p 7.498170 0.001820 -0.053020 -0.550450 -0.221560
6 4p 5.165920 -0.000520 0.013210 -0.657170 -0.194410
7 5p 3.175510 0.000050 -0.003600 -0.023360 0.456610
8 5p 2.003720 -0.000010 0.002160 0.003300 0.543480
9 5p 1.304840 0.000000 -0.000770 -0.001490 0.162240
ORB.ENERGY,a.u. -169.659900 -33.122240 -5.473390 -0.403130
NORM 0.999994 0.999989 1.000004 1.000019
< R > 0.105217 0.317004 0.805274 2.501834
< R2 > 0.013458 0.116334 0.737038 7.201031
< 1/R > 12.044876 4.337399 1.678114 0.510280
< 1/R**2 > 196.327418 39.647753 8.068625 0.837616
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 19.612100 -0.197620 -0.081330
2 3d 11.458400 -0.805410 -0.339380
3 4d 7.127950 -0.066950 0.396320
4 4d 4.643510 0.018550 0.617350
5 4d 2.939550 -0.004650 0.137030
ORB.ENERGY,a.u. -24.285940 -2.401280
NORM 0.999991 0.999997
< R > 0.287955 0.912999
< R2 > 0.097831 0.971291
< 1/R > 4.194138 1.439031
< 1/R**2 > 21.915927 3.741814

Total Energy= -6923.55542869 a.u.

Kinetic Energy= 6917.88598453 a.u.

Potential Energy= -13841.44141323 a.u.

Virial Ratio = -2.00081953

***** TESTING *****

1.0 - <1s 1s> = -0.9379E-05

1.0 - <2s 2s> = 0.1897E-05

1.0 - <3s 3s> = 0.7423E-05

1.0 - <4s 4s> = 0.1071E-04

1.0 - <5s 5s> = 0.2644E-05

1.0 - <2p 2p> = 0.6102E-05

1.0 - <3p 3p> = 0.1100E-04

1.0 - <4p 4p> = -0.3898E-05

1.0 - <5p 5p> = -0.1949E-04

1.0 - <3d 3d> = 0.9244E-05

1.0 - <4d 4d> = 0.3130E-05

<1s 2s> = -0.1149E-04

<1s 3s> = 0.6408E-05

<2s 3s> = -0.4259E-05

<1s 4s> = -0.4155E-05

<2s 4s> = 0.3228E-05

<3s 4s> = 0.2195E-05

<1s 5s> = 0.4453E-05

<2s 5s> = 0.1788E-05

<3s 5s> = 0.1242E-05

<4s 5s> = -0.4546E-05

<2p 3p> = 0.8209E-05

<2p 4p> = 0.7277E-05

<3p 4p> = 0.4777E-05

<2p 5p> = -0.7168E-05

<3p 5p> = -0.1156E-06

<4p 5p> = -0.1901E-06

<3d 4d> = -0.1543E-05

RETURN