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. 1979 Oct;76(10):4755–4759. doi: 10.1073/pnas.76.10.4755

Reliable ab initio calculation of a chemical reaction rate and a kinetic isotope effect: H + H2 and 2H + 2H2

Bruce C Garrett 1, Donald G Truhlar 1
PMCID: PMC413015  PMID: 16578754

Abstract

We calculate equilibrium rate constants for ortho-para conversion in hydrogen and deuterium by an atomic mechanism. The calculations are based on an accurate ab initio potential surface, transition state theory, and an adiabatic transmission coefficient. The calculated rate constants are demonstrated to be reliable within 40-50%, and they agree with experiment within this margin.

Keywords: transition-state theory, tunneling, ortho-para hydrogen conversion, chemical dynamics

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Selected References

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