• DocumentCode
    3332373
  • Title

    DFT studies of closely bound ground state of (N2-N2)+1 ionic dimmer

  • Author

    Hamdani, Ajmal H. ; Shahdin, Sheikh

  • Author_Institution
    Pakistan Inst. of Lasers & Opt., Rawalpindi
  • fYear
    2007
  • fDate
    2-6 Jan. 2007
  • Firstpage
    5
  • Lastpage
    5
  • Abstract
    A detailed DFT study of the ground state of (N2-N2)+1 ionic dimer has been carried out in closely bound region from 1.2 Aring to 2.50 Aring using different DFT methods and Basis sets. A real potential energy minima has been found to exist at r = 1.20 Aring and R = 1.63 Aring for D2h symmetry group. The potential energy levels and other physical properties of the dimmer are reported at B3LYP / 6-311++g** level of the theory. D2h symmetry group has been found to be the most stable structure.
  • Keywords
    density functional theory; ground states; molecular configurations; nitrogen; potential energy functions; (N2-N2)+1 ionic dimer; B3LYP/6-311++g** level; D2h symmetry group; DFT method; N2-N2; density functional theory; ground state; potential energy curves; Atomic measurements; Bonding; Constraint optimization; Density functional theory; Geometry; Nitrogen; Packaging; Potential energy; Stationary state;
  • fLanguage
    English
  • Publisher
    ieee
  • Conference_Titel
    Quantum, Nano, and Micro Technologies, 2007. ICQNM '07. First International Conference on
  • Conference_Location
    Guadeloupe City
  • Electronic_ISBN
    0-7695-2759-0
  • Type

    conf

  • DOI
    10.1109/ICQNM.2007.7
  • Filename
    4076998
    • Link To Document
    https://search.isc.ac/dl/search/defaultta.aspx?DTC=49&DC=3332373