XENON


Download for use in GAUSSIAN and COLUMBUS packages.

The following basis sets and potentials were taken from:


L.A. LaJohn, P.A. Christiansen, R.B. Ross, T. Atashroo,
and W.C. Ermler, J. Chem. Phys., 87, 2812 (1987).

Xenon Relativistic Effective Potential and Basis set including only the 5s and 4d subshells in the valence space. Note, the larger valence space potential will give more accurate results.


Basis Set

     Expn.      C

              (-1.0057)
s    0.7127    -2.533321
     0.5719     2.738846
     0.1519     0.639709

              (-0.4543)
p    1.2353    -0.141876
     0.3726     0.643794
     0.1229     0.513027

Potential

     n     Expn.      C (AREP)      C (SO)
 
     2    1.216600   36.070621
     2    1.433200 -121.687359
s-f  2    1.908800  216.331122
     2    2.546700 -141.301603
     1    3.628900   14.528818
     0    1.170200    7.168046
  
     2    1.309000  -98.598799   -1.603205
     2    1.721200  220.612137   12.700430
p-f  2    2.192200 -188.765650  -14.001042
     2    4.445200   32.747363    1.788672
     1    1.007000   36.211574   -0.452804
     0   17.578600    5.220424   -0.035011
  
     2    0.985100  -42.517220   -1.445987
     2    1.129800  140.337538    4.765173
d-f  2    1.438900 -187.889849   -6.467233
     2    1.847000  125.393176    3.262684
     1    6.094600   34.530211   -0.161168
     0   17.324800    7.179698    0.019241
  
     2    1.017100   -1.559705   -0.028904
f    2    2.865000  -15.165832    0.077382
     2    8.778200  -46.306877   -0.081624
     1   27.582200  -27.954127    0.183222

Xenon Relativistic Effective Potential and Basis set including the 4d, 5s, and 5p subshells in the valence space.


Basis Set

     Expn.      C

              (-1.0100)
s    0.7127    -2.536570
     0.5719     2.742737
     0.1519     0.638936

              (-0.4554)
p    1.2353    -0.141311
     0.3726     0.644602
     0.1229     0.511983

              (-2.6624)
d    4.5119     0.266105
     2.4799     0.385422
     1.2983     0.365995
     0.5435     0.124862


Potential

     n     Expn.      C (AREP)      C (SO)
  
     2    1.242700   36.939464
     2    1.453100 -117.990514
s-f  2    1.927600  217.581474
     2    2.568400 -132.931280
     1    3.608900   13.869188
     0    2.817400    7.209685
  
     2    1.029500   38.265828    2.037663
     2    1.209100 -120.968463   -7.455986
p-f  2    1.596800  217.598639   16.879155
     2    2.108700 -144.189398  -14.663012
     1    3.156900   33.805919    0.046337
     0   17.371700    5.235323   -0.081270
  
     2    2.252800  -17.567452   -2.049674
     2    2.731400   46.213304    5.373608
d-f  2    3.762400  -80.851016   -7.240195
     2    5.320900   97.024095    6.244944
     1    8.736600   -0.881476   -0.974510
     0   18.915000    8.338442    0.072444
  
     2    2.247000   -2.989071   -0.043301
f    2    6.127600  -16.861905    0.175349
     2   23.480800  -80.859561   -0.310186
     1   72.735200  -23.830451    0.556741