Home > Papers

 
 
Ab initio theoretical study of the interactions between CFCs and CO2
Fang Wang *,Wang Haijun
Jiangnan University
*Correspondence author
#Submitted by
Subject:
Funding: none
Opened online: 6 January 2009
Accepted by: none
Citation: Fang Wang ,Wang Haijun .Ab initio theoretical study of the interactions between CFCs and CO2[OL]. [ 6 January 2009] http://en.paper.edu.cn/en_releasepaper/content/27371
 
 
Ab initio calculations were carried out for system of CFCs (CFC-11, CFC-12, CFC-13) with CO2, and twelve stable configurations were obtained with no imaginary frequencies. To obtain the interaction energies of these complexes, single-point energy calculations with basis set superposition error (BSSE) correction were carried out at MP2/aug-cc-pvdz and MP2/aug-cc-pvtz levels. The analyses of charge transfer and the atoms in molecules theory (AIM) were used to analyze the nature of the interaction. The results of theoretical calculation indicate that there is the weak interaction as well as the presence of C朇l晻昈 type halogen bonding and C朏晻昈 bonds in these complexes, and which provided some information and data for studying environment problem.
Keywords:CFCs;CO2;Halogen bonding;Ab initio methods;AIM
 
 
 

For this paper
  • ● PDF (0B)
  • ● Revision 0 　　 　　
  • ● Print this paper
  • ● Recommend this paper to a friend
  • ● Add to my favorite list

    Saved Papers

    Please enter a name for this paper to be shown in your personalized Saved Papers list

Tags
Add yours

Related Papers

Statistics
PDF Downloaded 336
Bookmarked 0
Recommend 5
Comments Array
Submit your papers