FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2085062979> ?p ?o ?g. }

• W2085062979 endingPage "105" @default.
• W2085062979 startingPage "95" @default.
• W2085062979 abstract "A recent quantum-mechanical theory of elementary chemical interconversion steps is extended and applied to discuss the fundamentals of hydrogen bonding and proton transfer. A chemical reaction, being a reshuffling of charges, is always coupled to an electromagnetic field, and corresponds to a change in quantum populations of a global Hamiltonian. The evolution goes via subsets of electronic quantum states defining bottleneck regions which, in turn, characterize the mechanisms. The elementary interconversion step is identified with quantum-dynamical processes where linear superpositions of relevant electronic quantum states couple the precursor (activated reactant) via bottleneck states to those defining successor (activated products) complexes. The coupling between different electronic states is made via the interaction with the electromagnetic field. Pictorially speaking, all interconverting species share the stationary nuclear geometry around which the bottleneck spectrum is built. This approach led to a non-BO mechanism for chemical interconversions. For steps mediated by ground-state-less molecular Hamiltonians (modelled, for instance, by saddle points at a Born–Oppenheimer (BO) level of computation) the reactants (products) must be moulded into the geometry of the bottleneck for the interconversion to take place as a Franck–Condon-like process. At the lowest level, the theory predicts the physical existence of collision (diffusion) pairs different from the hydrogen-bonded complexes. Discussions of experimental data show that the present theory gives a rationale to most of the phenomenological approaches developed to describe the properties of water (liquid and solid) and the prototropic mechanism in water." @default.
• W2085062979 created "2016-06-24" @default.
• W2085062979 creator A5040615574 @default.
• W2085062979 date "1998-07-01" @default.
• W2085062979 modified "2023-09-27" @default.
• W2085062979 title "Quantum mechanics and the theory of hydrogen bond and proton transfer. Beyond a Born–Oppenheimer description of chemical interconversions" @default.
• W2085062979 cites W173536158 @default.
• W2085062979 cites W1967771916 @default.
• W2085062979 cites W1969530383 @default.
• W2085062979 cites W1974359203 @default.
• W2085062979 cites W1977046005 @default.
• W2085062979 cites W2002624371 @default.
• W2085062979 cites W2006588416 @default.
• W2085062979 cites W2015556172 @default.
• W2085062979 cites W2017226548 @default.
• W2085062979 cites W2019259514 @default.
• W2085062979 cites W2021109209 @default.
• W2085062979 cites W2024883558 @default.
• W2085062979 cites W2029042254 @default.
• W2085062979 cites W2030317976 @default.
• W2085062979 cites W2038561640 @default.
• W2085062979 cites W2046152027 @default.
• W2085062979 cites W2053886694 @default.
• W2085062979 cites W2053934581 @default.
• W2085062979 cites W2058161397 @default.
• W2085062979 cites W2059654953 @default.
• W2085062979 cites W2060620327 @default.
• W2085062979 cites W2065409181 @default.
• W2085062979 cites W2066556212 @default.
• W2085062979 cites W2078184681 @default.
• W2085062979 cites W2079823795 @default.
• W2085062979 cites W2091261194 @default.
• W2085062979 cites W2091399953 @default.
• W2085062979 cites W2094921398 @default.
• W2085062979 cites W2104559955 @default.
• W2085062979 cites W2162909460 @default.
• W2085062979 cites W2293188850 @default.
• W2085062979 cites W2293669867 @default.
• W2085062979 cites W2509718913 @default.
• W2085062979 cites W39920750 @default.
• W2085062979 cites W651465326 @default.
• W2085062979 cites W95272291 @default.
• W2085062979 doi "https://doi.org/10.1016/s0166-1280(98)00015-3" @default.
• W2085062979 hasPublicationYear "1998" @default.
• W2085062979 type Work @default.
• W2085062979 sameAs 2085062979 @default.
• W2085062979 citedByCount "3" @default.
• W2085062979 crossrefType "journal-article" @default.
• W2085062979 hasAuthorship W2085062979A5040615574 @default.
• W2085062979 hasConcept C121332964 @default.
• W2085062979 hasConcept C126255220 @default.
• W2085062979 hasConcept C130787639 @default.
• W2085062979 hasConcept C147597530 @default.
• W2085062979 hasConcept C149635348 @default.
• W2085062979 hasConcept C159467904 @default.
• W2085062979 hasConcept C185592680 @default.
• W2085062979 hasConcept C22994065 @default.
• W2085062979 hasConcept C2524010 @default.
• W2085062979 hasConcept C2681867 @default.
• W2085062979 hasConcept C2776640939 @default.
• W2085062979 hasConcept C2780513914 @default.
• W2085062979 hasConcept C2781311116 @default.
• W2085062979 hasConcept C32909587 @default.
• W2085062979 hasConcept C33923547 @default.
• W2085062979 hasConcept C36556920 @default.
• W2085062979 hasConcept C41008148 @default.
• W2085062979 hasConcept C62520636 @default.
• W2085062979 hasConcept C84114770 @default.
• W2085062979 hasConcept C86025842 @default.
• W2085062979 hasConcept C93275456 @default.
• W2085062979 hasConceptScore W2085062979C121332964 @default.
• W2085062979 hasConceptScore W2085062979C126255220 @default.
• W2085062979 hasConceptScore W2085062979C130787639 @default.
• W2085062979 hasConceptScore W2085062979C147597530 @default.
• W2085062979 hasConceptScore W2085062979C149635348 @default.
• W2085062979 hasConceptScore W2085062979C159467904 @default.
• W2085062979 hasConceptScore W2085062979C185592680 @default.
• W2085062979 hasConceptScore W2085062979C22994065 @default.
• W2085062979 hasConceptScore W2085062979C2524010 @default.
• W2085062979 hasConceptScore W2085062979C2681867 @default.
• W2085062979 hasConceptScore W2085062979C2776640939 @default.
• W2085062979 hasConceptScore W2085062979C2780513914 @default.
• W2085062979 hasConceptScore W2085062979C2781311116 @default.
• W2085062979 hasConceptScore W2085062979C32909587 @default.
• W2085062979 hasConceptScore W2085062979C33923547 @default.
• W2085062979 hasConceptScore W2085062979C36556920 @default.
• W2085062979 hasConceptScore W2085062979C41008148 @default.
• W2085062979 hasConceptScore W2085062979C62520636 @default.
• W2085062979 hasConceptScore W2085062979C84114770 @default.
• W2085062979 hasConceptScore W2085062979C86025842 @default.
• W2085062979 hasConceptScore W2085062979C93275456 @default.
• W2085062979 hasIssue "1-3" @default.
• W2085062979 hasLocation W20850629791 @default.
• W2085062979 hasOpenAccess W2085062979 @default.
• W2085062979 hasPrimaryLocation W20850629791 @default.
• W2085062979 hasRelatedWork W1535610703 @default.
• W2085062979 hasRelatedWork W1658863373 @default.
• W2085062979 hasRelatedWork W2090191230 @default.

• next