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Theoretical investigations for the molecular structures and binding energies for C6H6(H2O)n, (n = 1-7) complexes.
- Source :
-
Molecular Physics . 4/20/2009, Vol. 107 Issue 8-12, p1261-1270. 10p. 3 Diagrams, 5 Charts. - Publication Year :
- 2009
-
Abstract
- The geometrical parameters, vibrational frequencies, and dissociation energies for (H2O)n and C6H6(H2O)n (n = 1-7) clusters have been investigated using density functional theory (DFT) with various basis sets. The highest levels of theory employed are B3LYP/aug-cc-pVTZ for optimization and MP2/aug-cc-pVTZ//B3LYP/aug-cc-pVTZ for binding energy. The harmonic vibrational frequencies and IR intensities are also determined at the various levels of theory to confirm whether the hydrogen-bonded structure of water complex (Wn, n = 1-7) is affected by the presence of benzene. The effect of benzene on the OH stretch modes of benzene-water complex (BWn, n = 1-7) is observed in the π-hydrogen bonded OH stretch. For each of the BWn clusters the intensity of this mode is increased significantly due to charge transfer/polarization interactions and the frequency shifts from Wn to BWn are in the range of 40-60 cm-1. The calculations give the binding energies of 2.58, 4.20, 3.27, 3.00, 3.42, 4.14, and 5.49 kcal/mol for BW1-BW7, respectively after ZPVE and 50%-BSSE corrections. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00268976
- Volume :
- 107
- Issue :
- 8-12
- Database :
- Academic Search Index
- Journal :
- Molecular Physics
- Publication Type :
- Academic Journal
- Accession number :
- 40738680
- Full Text :
- https://doi.org/10.1080/00268970902926212