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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)
Author(s) -
Röhrig Ute F.,
Frank Irmgard,
Hutter Jürg,
Laio Alessandro,
VandeVondele Joost,
Rothlisberger Ursula
Publication year - 2003
Publication title -
chemphyschem
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200390112
Subject(s) - homo/lumo , chemistry , singlet state , excited state , hydrogen bond , molecular dynamics , ground state , molecular orbital , photochemistry , solvent effects , chemical physics , solvent , atomic physics , computational chemistry , molecule , physics , organic chemistry
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 CO bond) and one configuration with a very low excitation energy (two hydrogen bonds, long CO bond) are shown in detail. Find out more in the article by Rothlisberger and co‐workers on pages pp. 1177–1182.