Cover Picture: QM/MM Car-Parrinello Molecular Dynamics Study of the Solvent Effects on the Ground State and on the First Excited Singlet State of Acetone in Water (ChemPhysChem 11/2003)

✍ Scribed by Ute F. Röhrig; Irmgard Frank; Jürg Hutter; Alessandro Laio; Joost VandeVondele; Ursula Rothlisberger

• Publisher: John Wiley and Sons
• Year: 2003
• Tongue: English
• Weight: 23 KB
• Volume: 4
• Category: Article
• ISSN: 1439-4235
• DOI: 10.1002/cphc.200390112

✦ Synopsis

Abstract

The cover picture shows…︁‥the solvent effect of water upon the lowest‐lying singlet excitation in acetone. The transition, which involves the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), is blue‐shifted in water (sol) with respect to the gas phase (vac), since the HOMO is stronger stabilized in water than the LUMO. The authors calculate the absorption and fluorescence spectra of acetone in water with a hybrid Car–Parrinello quantum chemical/classical molecular dynamics approach and investigate the influence of the solvent. The lower part of the picture shows the excitation energy during a simulation. One configuration with a very high excitation energy (three hydrogen bonds, short CO bond) and one configuration with a very low excitation energy (two hydrogen bonds, long CO bond) are shown in detail. Find out more in the article by Rothlisberger and co‐workers on pages pp. 1177–1182.