Firefly and PC GAMESS-related discussion club


 
Learn how to ask questions correctly  
 
 
We are NATO-free zone
 


Re: Interpretation of spin-orbit calculations

Wenli Zou
qcband@gmail.com

Hi, I assumed the complex values are transition dipole moments (TDM). The total TDM can be calculated using the first formula on page 533 in the following paper,
J. Comput. Chem. 30, 524, 2009.


On Mon Jun 25 '12 10:08am, Shurick wrote
----------------------------------------
>Dear forum visitors!

>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.

[ Previous ] [ Next ] [ Index ]           Tue Jun 26 '12 4:37pm
[ Reply ] [ Edit ] [ Delete ]           This message read 860 times