Large amplitude motions in cyclopentene and 1-butene

• Verfasst von: Knippenberg, Stefan [VerfasserIn]
• Verfasst von: Dreuw, Andreas [VerfasserIn]
• Titel: Large amplitude motions in cyclopentene and 1-butene
• Titelzusatz: quantum chemical insights into the ground- and excited state potential energy surfaces
• Verf.angabe: Stefan Knippenberg, Maksim Kunitski, Andreas Dreuw
• Umfang: 15 S.
• Fussnoten: Gesehen am 18.12.2017
• Titel Quelle: Enthalten in: Zeitschrift für physikalische Chemie
• Jahr Quelle: 2011
• Band/Heft Quelle: 225(2011), 5, S. 525-539
• ISSN Quelle: 2196-7156
• DOI: doi:10.1524/zpch.2011.0096
• Datenträger: Online-Ressource
• Sprache: eng
• K10plus-PPN: 1566507839

Abstract

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.