{"paper":{"title":"Path Integral Approach to the Calculation of Reaction Rates for a Reaction Coordinate Coupled to a Dual Harmonic Bath","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["quant-ph"],"primary_cat":"physics.chem-ph","authors_text":"Oliver K\\\"uhn, Yonggang Yang","submitted_at":"2011-11-13T13:12:57Z","abstract_excerpt":"We present a new method for the numerical calculation of canonical reaction rate constants in complex molecular systems, which is based on a path integral formulation of the flux-flux correlation function. Central is the partitioning of the total system into a relevant part coupled to a dual bath. The latter consists of two parts: First, a set of strongly coupled harmonic modes, describing, for example, intramolecular degrees of freedom. They are treated on the basis of a reaction surface Hamiltonian approach. Second, a set of bath modes mimicking an unspecific environment modeled by means of "},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1111.3007","kind":"arxiv","version":1},"verdict":{"id":null,"model_set":{},"created_at":null,"strongest_claim":"","one_line_summary":"","pipeline_version":null,"weakest_assumption":"","pith_extraction_headline":""},"references":{"count":0,"sample":[],"resolved_work":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57","internal_anchors":0},"formal_canon":{"evidence_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"author_claims":{"count":0,"strong_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"builder_version":"pith-number-builder-2026-05-17-v1"}