Large amplitude motions in cyclopentene and 1-butene: quantum chemical insights into the ground- and excited state potential energy surfaces
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...
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| Main Authors: | , |
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| Format: | Article (Journal) |
| Language: | English |
| Published: |
03.05.2011
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| In: |
Zeitschrift für physikalische Chemie
Year: 2011, Volume: 225, Issue: 5, Pages: 525-539 |
| ISSN: | 2196-7156 |
| DOI: | 10.1524/zpch.2011.0096 |
| Online Access: | Verlag, Volltext: http://dx.doi.org/10.1524/zpch.2011.0096 Verlag, Volltext: https://www.degruyterbrill.com/view/j/zpch.2011.225.issue-5/zpch.2011.0096/zpch.2011.0096.xml 
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| Author Notes: | Stefan Knippenberg, Maksim Kunitski, Andreas Dreuw |
MARC
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| 520 | |a 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. | ||
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