Dear RG members!

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.