Optics and Spectroscopy
RUS  ENG    JOURNALS   PEOPLE   ORGANISATIONS   CONFERENCES   SEMINARS   VIDEO LIBRARY   PACKAGE AMSBIB  
General information
Latest issue
Archive

Search papers
Search references

RSS
Latest issue
Current issues
Archive issues
What is RSS



Optics and Spectroscopy:
Year:
Volume:
Issue:
Page:
Find






Personal entry:
Login:
Password:
Save password
Enter
Forgotten password?
Register


Optics and Spectroscopy, 2020, Volume 128, Issue 4, Pages 480–482
DOI: https://doi.org/10.21883/OS.2020.04.49196.341-19
(Mi os429)
 

This article is cited in 1 scientific paper (total in 1 paper)

Spectroscopy and physics of atoms and molecules

Spectral diagnostics of the dynamics of homo-conjugated complex [HCN.H.NCH]$^{+}$ formation

G. S. Denisov, S. M. Melikova, K. S. Rutkovskii, K. G. Tokhadze

Saint Petersburg State University
Full-text PDF (100 kB) Citations (1)
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 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 [HCN.H.NCH]$^{+}$ 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 $\nu$ (NH) varies along the reaction path from $\sim$3600 to $\sim$500 cm$^{-1}$. In the region of intersection of the terms $\nu$ (NH) and $\nu$ (CN) an abrupt nature of frequency change is detected.
Keywords: hydrogen bond, proton transfer reaction, vibrational spectrum, isotope effect.
Funding agency Grant number
Russian Foundation for Basic Research 17-03-00590
This work was supported by the Russian Foundation for Basic Research, project no. 17-03-00590.
Received: 13.12.2019
Revised: 13.12.2019
Accepted: 23.12.2019
English version:
Optics and Spectroscopy, 2020, Volume 128, Issue 4, Pages 467–469
DOI: https://doi.org/10.1134/S0030400X20040062
Bibliographic databases:
Document Type: Article
Language: Russian
Citation: G. S. Denisov, S. M. Melikova, K. S. Rutkovskii, K. G. Tokhadze, “Spectral diagnostics of the dynamics of homo-conjugated complex [HCN.H.NCH]$^{+}$ formation”, Optics and Spectroscopy, 128:4 (2020), 480–482; Optics and Spectroscopy, 128:4 (2020), 467–469
Citation in format AMSBIB
\Bibitem{DenMelRut20}
\by G.~S.~Denisov, S.~M.~Melikova, K.~S.~Rutkovskii, K.~G.~Tokhadze
\paper Spectral diagnostics of the dynamics of homo-conjugated complex [HCN.H.NCH]$^{+}$ formation
\jour Optics and Spectroscopy
\yr 2020
\vol 128
\issue 4
\pages 480--482
\mathnet{http://mi.mathnet.ru/os429}
\crossref{https://doi.org/10.21883/OS.2020.04.49196.341-19}
\elib{https://elibrary.ru/item.asp?id=42906071}
\transl
\jour Optics and Spectroscopy
\yr 2020
\vol 128
\issue 4
\pages 467--469
\crossref{https://doi.org/10.1134/S0030400X20040062}
Linking options:
  • https://www.mathnet.ru/eng/os429
  • https://www.mathnet.ru/eng/os/v128/i4/p480
  • This publication is cited in the following 1 articles:
    Citing articles in Google Scholar: Russian citations, English citations
    Related articles in Google Scholar: Russian articles, English articles
    Optics and Spectroscopy Optics and Spectroscopy
     
      Contact us:
     Terms of Use  Registration to the website  Logotypes © Steklov Mathematical Institute RAS, 2024