[Chem] Problem finding a source for reaction rate constant

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SUMMARY

The discussion centers on calculating reaction rate constants for the hydrogen-exchange reaction involving H, HD, and HHD using the ab initio method in Spartan software. The user successfully computed the rate constants but struggled to find literature values for comparison. They initially searched using the full reaction equation but found no results. Ultimately, they discovered relevant sources in the NIST Kinetics Database and identified that the reaction is also known as hydrogen-deuterium conversion or isotope exchange reaction, which aided their search.

PREREQUISITES
  • Understanding of ab initio methods in computational chemistry
  • Familiarity with Spartan software for molecular modeling
  • Knowledge of molecular partition functions
  • Comprehension of the Eyring equation for reaction kinetics
NEXT STEPS
  • Research the NIST Kinetics Database for historical reaction rate constants
  • Explore literature on hydrogen-deuterium conversion reactions
  • Learn about isotope exchange reactions and their significance in chemistry
  • Investigate advanced search techniques for academic databases like Google Scholar
USEFUL FOR

Chemistry students, researchers in physical chemistry, and computational chemists seeking to understand reaction kinetics and literature sourcing for experimental data.

AntorPritcher
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Homework Statement



I had an assignment where I needed to calculate reaction rate constants at different temperatures. I was supposed to use ab initio method (meaning I should use Spartan software), molecular partition functions and Eyring equation. The reaction was:

H+HD \stackrel{}{\leftrightarrow} HHD \stackrel{}{\leftrightarrow} H_{2} + D

Where H is hydrogen and D deuterium and HHD transition state. It worked very well I've calculated rate constants and answered all questions but one. The last thing asked to do was to compare results with literature values. I remember my instructor said some people actually did measure rate constant for this reaction experimentally, so I figured there will be a publication about this. The problem is that I can't find it, I don't know if this reaction has some specific name so that I can use it in my search queries. I've tried searching with whole reaction equation as a query but I've got nothing with Google Scholar and ISI Web of Knowledge. I'll be grateful if somebody can point me in the right direction.
 
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You know more than me - I could not do that calculation, but I would call that a hydrogen-exchange reaction and I see that googling that name leads to relevant-seeming articles.
 
epenguin said:
You know more than me - I could not do that calculation, but I would call that a hydrogen-exchange reaction and I see that googling that name leads to relevant-seeming articles.
Thanks! The deadline for returning was yesterday mindnight and I've managed to find some sources in NIST Kinetics Database few ours before deadline. They were very old and the values were very odd, so I looked up publications that cited sources mentioned in NIST and found some acceptable values in more recent publications.
Your guess is close, this reaction has several names in literature, hydrogen-deuterium conversion, isotope exchange reaction.
 

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