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          Institute: MPI für Kernphysik     Collection: Theory of Chaos, Fields and Statistical Inference     Display Documents



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ID: 29227.0, MPI für Kernphysik / Theory of Chaos, Fields and Statistical Inference
Experimental versus simulated Coulomb-explosion images of flexible molecules: Structure of protonated acetylene C2H3+
Authors:Knoll, L.; Vager, Z.; Marx, D.
Language:English
Date of Publication (YYYY-MM-DD):2003-02
Title of Journal:Physical Review A
Journal Abbrev.:Phys. Rev. A
Volume:67
Issue / Number:2
Start Page:022506
End Page:022506
Sequence Number of Article:022506
Review Status:Peer-review
Audience:Experts Only
Abstract / Description:The most probable structure of protonated acetylene C2H3+ (the "vinyl cation") is inferred from both Coulomb-explosion experiments and finite-temperature ab initio quantum simulations followed by simulations of foil effects. It is found that C2H3+ features significant deviations from the planar bridged equilibrium structure as well as from the planar Y-shaped local minimum structure, which are known from static electronic structure calculations. In particular, the "axial protons" feature a significant out-of-plane trans-bending due to fluctuation effects. This implies that the nonplanarity has to be taken into account in theoretical treatments that aim at describing this fluxional molecule.
External Publication Status:published
Document Type:Article
Affiliations:MPI für Kernphysik/Guest Groups and Emeriti
External Affiliations:Weizmann Inst Sci, Dept Particle Phys, IL-76100 Rehovot, Israel; Ruhr Univ Bochum, Lehrstuhl Theoret Chem, D-44780 Bochum, Germany
Identifiers:ISI:000181361200051 [ID No:1]
ISSN:1050-2947 [ID No:2]
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