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s-Tetrazine in aqueous solution: A density functional study of hydrogen bonding and electronic excitations
- Source :
- Journal of Physical Chemistry A. March 18, 2004, Vol. 108 Issue 11, p2044, 9 p.
- Publication Year :
- 2004
-
Abstract
- Vertical and adiabatic excitations of the s-tetrazine molecule, small clusters with water molecules and a single s-tetrazine molecule within 60 water molecules using periodic boundary conditions is studied. They achieved a consistent description of s-tetrazine from the isolated molecule to full solvation in water.
Details
- Language :
- English
- ISSN :
- 10895639
- Volume :
- 108
- Issue :
- 11
- Database :
- Gale General OneFile
- Journal :
- Journal of Physical Chemistry A
- Publication Type :
- Academic Journal
- Accession number :
- edsgcl.124253071