期刊
JOURNAL OF CHEMICAL PHYSICS
卷 151, 期 18, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.5117237
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资金
- National Science Foundation [1465289]
- Division of Theoretical Chemistry
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [1465289] Funding Source: National Science Foundation
For inertial reaction dynamics, a transition state theory rate constant obtained from an inaccurate reaction coordinate can be a posteriori corrected with reactive flux methods. In contrast, reaction coordinate errors in overdamped mean first passage time calculations cannot be a posteriori corrected. This work develops an overdamped version of the transmission coefficient. The calculation requires information from committor analyses and an estimate of the diffusivity along the committor coordinate. We illustrate the calculation for a simple two-dimensional potential that admits exact solutions.
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