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Fakultät für Physik


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Impressum
(c) 2002 BMO

"Quantum Molecular Dynamics Calculations of Ultrafast Time Scales and Infrared Spectra of Protonated Methane: Quantifying Isotope-Specific Lifetimes"
Alexander Witt, Sergei D. Ivanov, Gerald Mathias, and Dominik Marx
J. Phys. Chem. Lett. 2 13771381 (2011)


Abstract:
Understanding the quantum dynamics of molecules undergoing large-amplitude vibrational motion is challenging because of their flat and anharmonic energy landscapes. Using quasiclassical ab initio path integral dynamics, time scales of large-amplitude motion, lifetimes, and IR spectra are computed for protonated methane, CH5+, and its deuterated species, CH4D+, CH3D2+, CH2D3+, CHD4+, and CD5+. The time scales of quantum pseudorotations are shown to depend sensitively on the particular isotopic substitution pattern, which characterizes the measured infrared spectra.

BMO authors (in alphabetic order):
Gerald Mathias


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Letzte Änderung: 2016-09-14 13:34