화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.101, No.33, 5825-5827, 1997
A model for the intermolecular interactions of the hydrogen bond that incorporates its spectroscopic properties
We have developed a new form of the intermolecular potential of the hydrogen bond that is consistent with ab initio structures, interaction energies, interaction forces, intermolecular force constants, and dipole derivatives. The model incorporates charges, charge fluxes, atomic dipoles, and van der Waals interactions, and it has been successfully applied to the formic acid dimer.