Which Functional Form Is Appropriate for Hydrogen Bond of Amides

@inproceedings{Kang2000WhichFF,
  title={Which Functional Form Is Appropriate for Hydrogen Bond of Amides},
  author={Young Kee Kang},
  year={2000}
}
Four types of the functional form, which are the Morse, Lennard-Jones 10-12, 6-12, and 6-9 types of the potential function used frequently to describe hydrogen bonds, are tested against ab initio MP2/6-31G** calculations for their ability to describe dimerization energies of N-methylacetamide (NMA), formamide, and acetamide, varying the distance between amide hydrogen and carbonyl oxygen. All parameters for four types of the potential fitted to the scaled dimerization energies of NMA around the… CONTINUE READING