• Compliant fields for molecular interactions I: Lithium cation with carbonyl donors

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    • Keywords


      Ion-molecular interactions; cndo/Force method; compliance constants

    • Abstract


      Thecndo/Force method has been employed in the determination of quadratic potential functions for the complexes of lithium cation with formaldehyde and formamide. The O, Li+ stretching frequency and the COLi+ bending frequencies have been estimated after scaling, the stretching and stretch-stretch elements of the force constant matrix. The transferability of the donor potential function to the complex has been verified.

    • Author Affiliations


      A S N Murthy1 Shoba Ranganathan1

      1. Department of Chemistry, Indian Institute of Technology, New Delhi - 110 016, India
    • Dates

  • Journal of Chemical Sciences | News

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