Matches in SemOpenAlex for { <https://semopenalex.org/work/W3030397364> ?p ?o ?g. }
- W3030397364 abstract "The hydrated-proton structure is critical for understanding the proton transport in water. However, whether the hydrated proton adopts Zundel or Eigen structure in solution has been highly debated in the past decades. Current experimental techniques cannot directly visualize the dynamic structures in situ, while the available theoretical results on the IR spectrum derived from current configurational models cannot fully reproduce the experimental results and thus are unable to provide their precise structures. In this work, using H5O2 + as a model, we performed first-principle calculations to demonstrate that both the structural feature and the IR frequency of proton stretch, characteristics to discern the Zundel or Eigen structures, evolve discontinuously with the change of the O-O distance. A simple formula was introduced to discriminate the Zundel, Zundel-like and Eigen-like structures. This work arouses new perspectives to understand the proton hydration in water." @default.
- W3030397364 created "2020-06-05" @default.
- W3030397364 creator A5043582248 @default.
- W3030397364 creator A5059844593 @default.
- W3030397364 creator A5085861365 @default.
- W3030397364 date "2020-08-01" @default.
- W3030397364 modified "2023-09-24" @default.
- W3030397364 title "Discontinuous transition between Zundel and Eigen for ${{rm{H}}}_{5}{{rm{O}}}_{2}^{+}$" @default.
- W3030397364 cites W1526763052 @default.
- W3030397364 cites W1576668315 @default.
- W3030397364 cites W1965843423 @default.
- W3030397364 cites W1969232586 @default.
- W3030397364 cites W1970996688 @default.
- W3030397364 cites W1976932532 @default.
- W3030397364 cites W1991588548 @default.
- W3030397364 cites W2012165941 @default.
- W3030397364 cites W2013416944 @default.
- W3030397364 cites W2013763503 @default.
- W3030397364 cites W2052820598 @default.
- W3030397364 cites W2055878503 @default.
- W3030397364 cites W2062348107 @default.
- W3030397364 cites W2066182614 @default.
- W3030397364 cites W2067718414 @default.
- W3030397364 cites W2067910314 @default.
- W3030397364 cites W2069087257 @default.
- W3030397364 cites W2102590404 @default.
- W3030397364 cites W2130850005 @default.
- W3030397364 cites W2159139672 @default.
- W3030397364 cites W2171836385 @default.
- W3030397364 cites W2177656480 @default.
- W3030397364 cites W2209562479 @default.
- W3030397364 cites W2277399429 @default.
- W3030397364 cites W2290132022 @default.
- W3030397364 cites W2301087990 @default.
- W3030397364 cites W2334986545 @default.
- W3030397364 cites W2343574266 @default.
- W3030397364 cites W2435408353 @default.
- W3030397364 cites W2557862813 @default.
- W3030397364 cites W2735581044 @default.
- W3030397364 cites W2777103459 @default.
- W3030397364 cites W2883311489 @default.
- W3030397364 cites W2890149186 @default.
- W3030397364 cites W2946258562 @default.
- W3030397364 cites W2947728170 @default.
- W3030397364 cites W2949163585 @default.
- W3030397364 cites W2955102006 @default.
- W3030397364 cites W2971898682 @default.
- W3030397364 cites W3001850564 @default.
- W3030397364 cites W3001879281 @default.
- W3030397364 cites W3113228545 @default.
- W3030397364 doi "https://doi.org/10.1088/1674-1056/ab973d" @default.
- W3030397364 hasPublicationYear "2020" @default.
- W3030397364 type Work @default.
- W3030397364 sameAs 3030397364 @default.
- W3030397364 citedByCount "2" @default.
- W3030397364 countsByYear W30303973642021 @default.
- W3030397364 countsByYear W30303973642023 @default.
- W3030397364 crossrefType "journal-article" @default.
- W3030397364 hasAuthorship W3030397364A5043582248 @default.
- W3030397364 hasAuthorship W3030397364A5059844593 @default.
- W3030397364 hasAuthorship W3030397364A5085861365 @default.
- W3030397364 hasConcept C111472728 @default.
- W3030397364 hasConcept C121332964 @default.
- W3030397364 hasConcept C121864883 @default.
- W3030397364 hasConcept C138885662 @default.
- W3030397364 hasConcept C158693339 @default.
- W3030397364 hasConcept C159467904 @default.
- W3030397364 hasConcept C18762648 @default.
- W3030397364 hasConcept C2780586882 @default.
- W3030397364 hasConcept C41008148 @default.
- W3030397364 hasConcept C54516573 @default.
- W3030397364 hasConcept C59593255 @default.
- W3030397364 hasConcept C62520636 @default.
- W3030397364 hasConcept C97355855 @default.
- W3030397364 hasConceptScore W3030397364C111472728 @default.
- W3030397364 hasConceptScore W3030397364C121332964 @default.
- W3030397364 hasConceptScore W3030397364C121864883 @default.
- W3030397364 hasConceptScore W3030397364C138885662 @default.
- W3030397364 hasConceptScore W3030397364C158693339 @default.
- W3030397364 hasConceptScore W3030397364C159467904 @default.
- W3030397364 hasConceptScore W3030397364C18762648 @default.
- W3030397364 hasConceptScore W3030397364C2780586882 @default.
- W3030397364 hasConceptScore W3030397364C41008148 @default.
- W3030397364 hasConceptScore W3030397364C54516573 @default.
- W3030397364 hasConceptScore W3030397364C59593255 @default.
- W3030397364 hasConceptScore W3030397364C62520636 @default.
- W3030397364 hasConceptScore W3030397364C97355855 @default.
- W3030397364 hasLocation W30303973641 @default.
- W3030397364 hasOpenAccess W3030397364 @default.
- W3030397364 hasPrimaryLocation W30303973641 @default.
- W3030397364 hasRelatedWork W10489247 @default.
- W3030397364 hasRelatedWork W1665019 @default.
- W3030397364 hasRelatedWork W1983325 @default.
- W3030397364 hasRelatedWork W3689965 @default.
- W3030397364 hasRelatedWork W4921557 @default.
- W3030397364 hasRelatedWork W5546053 @default.
- W3030397364 hasRelatedWork W6065550 @default.
- W3030397364 hasRelatedWork W8861813 @default.
- W3030397364 hasRelatedWork W9305656 @default.
- W3030397364 hasRelatedWork W9502363 @default.