CCL: question to ask

 Sent to CCL by: Jin Hong Mei [jinhm===ihpc.a-star.edu.sg]
 Dear Friends,
I am trying to calculate the dissociation energy of H2 molecule on top of Li3N surface. 
 I used dmol3 to do the calculations.
I do find the energy barrier from adsorbed H2 molecule to dissociated 2 H atoms on Li3N surface. But I am not sure whether I got the real transitional state. I performed frequency calculations on the "transitional structures". The results showed me that there are more than one imaginary frequencies. I further analyzed all the imaginary frequencies, and found that there is only one mode related to the bond broken of H2 molecules. All others are either related to the substrate (Li3N) motion or a very slightly vibration of H2 molecules. 
 My question is: did I find the real transitional state?
 Thanks a lot.
 Regards
 Hongmei
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