Journal: Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.6b09272
PubMed: 28005366
Published: 2017
Authors
Daniely V. V. Cardoso, Leonardo A. Cunha, R. F. Spada, C. A. Petty, L. Ferrão, O. Roberto-Neto, F. Machado
Brazilian collaborators (ITA/São José dos Campos) with Corey Petty
Abstract
A computational study of the thermochemistry and reaction kinetics of methanethiol (CH3SH) reacting with atomic hydrogen — examining how coupling low-level and high-level quantum chemical methodologies affects accuracy and sensitivity of the results.
Notes
- Collaborative work with Brazilian computational chemistry group (ITA — Aeronautics Institute of Technology)
- Part of Corey’s postdoctoral period in Brazil
- CH3SH (methanethiol) reactions are relevant to combustion chemistry and atmospheric sulfur chemistry