Abstract: A quantum-mechanical analysis of the manifestations of the NHN hydrogen bond in the vibrational spectra of the [HCN.H.NCH]+ linear complex along the profile of the proton transition reaction path is given, and the laws governing the diagnostic parameters, that is, potential descriptors of the dynamics of this process, are determined. We calculated the surface of the potential energy and harmonic frequencies of normal vibrations along the profile of the reaction path of the proton transition in the system under study. When the fragments [HCNH]+ and NCH approach each other, a noticeable distortion of the forms of their skeletal vibrations occurs, up to complete mixing into the symmetric and antisymmetric forms. The frequency of the longitudinal vibration of the central proton ν(NH) varies along the reaction path from ~3600 to ~500 cm–1. An abrupt frequency change is observed in the region of intersection of the terms ν(NH) and ν(CN).

Original languageEnglish
Pages (from-to)467-469
Number of pages3
JournalOPTICS AND SPECTROSCOPY
Volume128
Issue number4
DOIs
StatePublished - 1 Apr 2020

    Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Atomic and Molecular Physics, and Optics

    Research areas

  • hydrogen bond, isotope effect, proton transition, vibrational spectrum

ID: 74049495