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Licensed Unlicensed Requires Authentication Published by De Gruyter (O) May 3, 2011

Large Amplitude Motions in Cyclopentene and 1-Butene: Quantum Chemical Insights into the Ground- and Excited State Potential Energy Surfaces

  • Stefan Knippenberg , Maksim Kunitski and Andreas Dreuw


The ring-puckering motion in cyclopentene as well as the hindered internal rotation around the central C–C bond in 1-butene have been studied by high-level quantum chemical calculations. Relevant potential energy surfaces of these molecules along these large-amplitude motions are provided as well as rotational constants are given allowing for thorough comparison with recent results from time-resolved femtosecond degenerate four-wave mixing (fs DFWM) spectroscopy. Emphasis is put on the performance of various post-Hartree Fock methods, the required level of electron correlation as well as the basis set quality.

* Correspondence address: Goethe University Frankfurt, Institute of Physical and Theoretical Chemistry, Max-von-Laue-Str. 7, 60438 Frankfurt, Deutschland,

Published Online: 2011-5-3
Published in Print: 2011-5-1

© by Oldenbourg Wissenschaftsverlag, München, Germany

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