The CH + N2 Association Reaction at Low Temperatures: Ab Initio MO/VRRKM-Theory Analysis of Temperature and Pressure Effects

L. V. Moskaleva, Ming-Chang Lin*

*Corresponding author for this work

Research output: Contribution to journalArticle

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Abstract

The microcanonical variational RRKM formalism combined with high level ab initio and density functional calculations has been applied to the reaction of CH(2Π) with molecular nitrogen at low and moderate temperatures. The existing experimental T, P-dependent data for T<1000K could be theoretically accounted for. Our simulations reproduced very well the strong negative temperature and strong positive pressure effects observed experimentally. The comparison with less rigorous variational techniques demonstrates the importance of the microscopic rate constant minimization at the E and J resolved level.

Original languageEnglish
Number of pages1
JournalZeitschrift fur Physikalische Chemie
Volume215
Issue number37104
DOIs
StatePublished - 1 Jan 2001

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