The Effect of Quantum and Thermal Fluctuations on the Structure of the Floppy Molecule C 2 H 3 +
- 12 January 1996
- journal article
- other
- Published by American Association for the Advancement of Science (AAAS) in Science
- Vol. 271 (5246) , 179-181
- https://doi.org/10.1126/science.271.5246.179
Abstract
The structure of protonated acetylene C2H3+ was investigated through a series of ab initio simulations that treat all nuclei as either classical or quantum particles. This makes it possible to probe separately the effects of quantum and thermal fluctuations on the molecular structure of this floppy molecule. The simulations show that the quantum ground state of C2H3+ is best pictured as a quasi-planar bridged structure with anisotropic delocalization of the protons due to zero-point quantum effects. Comparison with high- temperature simulations suggests that recent Coulomb explosion imaging data that led to a different conclusion did not probe the ground state of the fluxional molecule C2H3+.Keywords
This publication has 22 references indexed in Scilit:
- Dynamics of Carbonium Ions Solvated by Molecular Hydrogen: CH 5 + (H 2 )
n
( n = 1, 2, 3)Science, 1995
- Structural quantum effects and three-centre two-electron bonding in CH+5Nature, 1995
- Structural Dynamics of Protonated Methane and AcetylenePhysical Review Letters, 1995
- Tunneling splittings in the rotational spectrum ofCanadian Journal of Physics, 1994
- Ab initio path-integral molecular dynamicsZeitschrift für Physik B Condensed Matter, 1994
- Experimental evidence for anomalous nuclear delocalization inPhysical Review Letters, 1993
- Laboratory measurement of the millimeter and submillimeter wave spectrum of C2H3(+)The Astrophysical Journal, 1992
- Influence of multiple scattering on the Coulomb-explosion imaging of fast moleculesPhysical Review A, 1992
- Coulomb Explosion Imaging of Small MoleculesScience, 1989
- Infrared Laser Spectroscopy of Molecular IonsScience, 1988