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 ◽  
2003 ◽  
Vol 4 (11) ◽  
pp. 1177-1182 ◽  
Author(s):  
Ute F. Röhrig ◽  
Irmgard Frank ◽  
Jürg Hutter ◽  
Alessandro Laio ◽  
Joost VandeVondele ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Solvent Effects ◽  
Ground State ◽  
Singlet State ◽  
Excited Singlet State ◽  
Excited Singlet

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)

ChemPhysChem ◽  
2003 ◽  
Vol 4 (11) ◽  
pp. 1141-1141
Author(s):  
Ute F. Röhrig ◽  
Irmgard Frank ◽  
Jürg Hutter ◽  
Alessandro Laio ◽  
Joost VandeVondele ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Solvent Effects ◽  
Ground State ◽  
Singlet State ◽  
Excited Singlet State ◽  
Excited Singlet

Photophysics of trioxatriangulenium ion. Electrophilic reactivity in the ground state and excited singlet state

2002 ◽  
Vol 1 (10) ◽  
pp. 763-773 ◽  
Author(s):  
Jóhannes Reynisson ◽  
Robert Wilbrandt ◽  
Vibeke Brinck ◽  
Bo W. Laursen ◽  
Kasper Nørgaard ◽  
...  
Keyword(s):  
Ground State ◽  
Singlet State ◽  
Excited Singlet State ◽  
Excited Singlet ◽  
Electrophilic Reactivity

A NEW BAND SYSTEM OF THE P2 MOLECULE ANALOGOUS TO THE LYMAN–BIRGE–HOPFIELD BANDS OF N2

1958 ◽  
Vol 36 (5) ◽  
pp. 565-570 ◽  
Author(s):  
A. E. Douglas ◽  
K. Suryanarayana Rao
Keyword(s):  
Excited States ◽  
Ground State ◽  
Singlet State ◽  
Band System ◽  
Excited Singlet State ◽  
Lower State ◽  
High Dispersion ◽  
Electron Configuration ◽  
Excited Singlet ◽  
New System

Five bands of a new band system of P2 have been photographed at high dispersion and analyzed. The upper state of the system is a 1П0 state and lies lower than any previously known excited singlet state. The lower state of the new system is the ground state of P2 and the analysis of the new bands has given improved constants for this state. The new system appears to be the analogue of the Lyman–Birge–Hopfield bands of N2. The electron configuration of the low excited states of P2 and of related molecules is discussed.

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