Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 122, Issue 36, Pages 7151-7159Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpca.8b06092
Keywords
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Funding
- MNIT Jaipur
- DST, Govt. of India [ECR/2016/000279]
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High level ab initio calculations have been performed to predict the reaction energy and barrier height for the OH center dot + HCl reaction. After including the effect of full quadratic excitations at the coupled cluster level, in addition to core, relativistic, spin-orbit, and diagonal Born-Oppenheimer corrections, we found the values of reaction energy and barrier height to be -15.29 and +2.38 kcal mol(-1), respectively. Employing this reaction energy and barrier height, we used variational transition state theory in conjunction with small curvature tunneling to calculate the rate constants within a temperature range from 138 to 1000 K. The calculated rate constants were found to be in good agreement with available experimental results throughout the whole temperature range.
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