• 1
  • 2
  • 3
  • 4
IPM
30
YEARS OLD

“School of Nano-Sciences”

Back to Papers Home
Back to Papers of School of Nano-Sciences

Paper   IPM / Nano-Sciences / 11724
School of Nano Science
  Title:   Investigation of the Interaction of Hydroxyl and Hydroperoxyl Radicals with Ethene in the Presence of Water Molecules using Computational Methods
  Author(s): 
1 . Seifollah Jalili
2 . Mina Soleimani
  Status:   Published
  Journal: Journal of Theoretical and Computational Chemistry
  No.:  2
  Vol.:  6
  Year:  2007
  Pages:   21
  Publisher(s):   World Scientific Publishing
  Supported by:  IPM
  Abstract:
In this work, the interaction of hydroxyl and hydroperoxyl radicals with ethene in the presence of water molecules and the stability of C2H4 + HOx + (H2O)y; x = 1–2, y = 0–5 clusters were investigated using computational methods. Also, hydrogen bond of these clusters was investigated using Density Functional Theory (DFT) and Atoms in Molecules (AIM) theory. Thermodynamical parameters for the interaction of hydroxyl and hydroperoxyl radicals with ethene in the presence of water molecules were also calculated. We report new results for the interaction of hydroxyl and hydroperoxyl radicals with ethene in the presence of water molecules


Download TeX format
back to top
Clients Logo
Clients Logo
Clients Logo
Clients Logo
Clients Logo
Clients Logo
Clients Logo
Clients Logo
scroll left or right