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Quantum mechanics and the theory of hydrogen bond and proton transfer. Beyond a Born-Oppenheimer description of chemical interconversions
Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Physical Chemistry.
1998 (English)In: THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE, ISSN 0166-1280, Vol. 433, 95-105 p.Article in journal (Refereed) Published
Abstract [en]

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 elect

Place, publisher, year, edition, pages
ELSEVIER SCIENCE BV , 1998. Vol. 433, 95-105 p.
Keyword [en]
quantum mechanics; hydrogen bonding; proton transfer; AB-INITIO; MOLECULAR-DYNAMICS; LIQUID WATER; UNIMOLECULAR REACTION; REACTION COORDINATE; SIMULATION; STABILITY; CLUSTERS; DENSITY; STATES
Identifiers
URN: urn:nbn:se:uu:diva-70808OAI: oai:DiVA.org:uu-70808DiVA: diva2:98719
Note
Addresses: Tapia O, Univ Uppsala, Dept Chem Phys, Box 532, S-75121 Uppsala, Sweden. Univ Uppsala, Dept Chem Phys, S-75121 Uppsala, Sweden.Available from: 2008-10-17 Created: 2008-10-17

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