Open AccessСпектральная диагностика динамики образования гомосопряженного комплекса [HCN.H.NCH]-=SUP=-+-=/SUP=-
Author(s) -
Г.С. Денисов,
С.М. Меликова,
К.С. Рутковский,
К.Г. Тохадзе
Publication year - 2020
Publication title -
žurnal tehničeskoj fiziki
Language(s) - English
Resource type - Journals
eISSN - 1726-748X
pISSN - 0044-4642
DOI - 10.21883/os.2020.04.49196.341-19
Subject(s) - antisymmetric relation , chemistry , proton , potential energy surface , vibration , atomic physics , conical intersection , potential energy , distortion (music) , molecular physics , spectral line , mixing (physics) , computational chemistry , physics , molecule , quantum mechanics , amplifier , optoelectronics , organic chemistry , cmos , mathematical physics
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 proton transfer reaction profile is given, and the laws governing the diagnostic parameters — potential descriptors of the dynamics of this process — are established. The surface of the potential energy and harmonic frequencies of normal vibrations along the profile of the proton transfer reaction path in the system studied are calculated. It has been shown that when the [HCNH] + and NCH fragments come closer together, 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. In the region of intersection of the terms ν (NH) and ν (CN) an abrupt nature of frequency change is detected.