[CP2K-user] Bond Dissociation Energy Calculation

Aniruddha Dive anirudd... at gmail.com
Fri Oct 12 20:18:36 CEST 2018


Hi All,

I am trying to calculate the bond dissociation energy of Si-S bond using 
CP2K. Please find attached my input file for the same. 

I am initially performing a geometry optimization of a SiH3-SH molecule to 
calculate the equilibrium Si-S bond length. Once I have the equilibrium 
bond length, I am varying the Si-S distance from 1.5 A to 7.5 A. I rerun 
geometry optimization for these different structures keeping the Si and S 
atoms fixed while allowing the other H atoms to relax. 

Kindly let me know if this input files and approach looks good. I am 
getting the bond dissociation energy to be 100 kcal/mol whereas the 
literature value is ~ 145 kcal/mol

Regards,
Aniruddha M Dive
Phd Candidate
Washington State University
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