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Shurick
sharipov@ciam.ru

I'm trying to calculate the transition probality between the 2nd doublet and the 1st quadruplet terms of HO2 system. In accordance with Landau-Zener model I must obtain the matrix element of SOC between these terms.

I've used effective charge (Zeff) model for single set MOs. The output fragment for the states of interest is following:

< (S=0.5,MS= 0.5)//(S=1.5,MS= 1.5) >
  =     16.1124 +     59.9051I
< (S=0.5,MS= 0.5)//(S=1.5,MS= 0.5) >
  =      0.0000 +      0.0000I
 < R > =    0.000000
< (S=0.5,MS= 0.5)//(S=1.5,MS=-0.5) >
  =      9.3025      -34.5862I
< (S=0.5,MS=-0.5)//(S=1.5,MS= 0.5) >
  =      9.3025 +     34.5862I
< (S=0.5,MS=-0.5)//(S=1.5,MS=-0.5) >
  =      0.0000 +      0.0000I
 < R > =    0.000000
< (S=0.5,MS=-0.5)//(S=1.5,MS=-1.5) >
  =     16.1124      -59.9051I

My question concerns the interpretation of these results.
(What value must be used in Landau-Zener equation?)

1. Am I supposed to calculate the absolute values of these complex numbers?

2. What pair of Ms1//Ms2 can be chosen? Maybe the simple avaraging is assumed.

3. The pairs (MS=+0.5//Ms=-1.5) and (MS=-0.5//Ms=+1.5) are absent in table. Why?

Thank you in advance for the layman's questions.