Abstract
Four implicit potential energy surfaces with specific reaction parameters (SRP) were derived for the reaction CH4+H→CH3+H2 based on hybrid HF density functional theory and multi-coefficient correlation methods. The parametrizations of three of the surfaces were also designed to reproduce the experimental reaction energy, which was estimated from experiment to be 3.3 kcal/mol by using reassessed thermodynamics data for the methyl group.
Original language | English (US) |
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Pages (from-to) | 1468-1478 |
Number of pages | 11 |
Journal | Journal of Chemical Physics |
Volume | 116 |
Issue number | 4 |
DOIs | |
State | Published - Jan 22 2002 |