Jump to main content
Jump to site search

Issue 35, 2017
Previous Article Next Article

Vibrational nonlinear optical properties of spatially confined weakly bound complexes

Author affiliations

Abstract

This study focuses on the theoretical description of the influence of spatial confinement on the electronic and vibrational contributions to (hyper)polarizabilities of two dimeric hydrogen bonded systems, namely HCN⋯HCN and HCN⋯HNC. A two-dimensional analytical potential is employed to render the confining environment (e.g. carbon nanotube). Based on the results of the state-of-the-art calculations, performed at the CCSD(T)/aug-cc-pVTZ level of theory, we established that: (i) the influence of spatial confinement increases with increasing order of the electrical properties, (ii) the effect of spatial confinement is much larger in the case of the electronic than vibrational contribution (this holds for each order of the electrical properties) and (iii) the decrease in the static nuclear relaxation first hyperpolarizability upon the increase of confinement strength is mainly due to changes in the harmonic term, however, in the case of nuclear relaxation second hyperpolarizability the anharmonic terms contribute more to the drop of this property.

Graphical abstract: Vibrational nonlinear optical properties of spatially confined weakly bound complexes

Back to tab navigation

Supplementary files

Publication details

The article was received on 24 Jun 2017, accepted on 14 Aug 2017 and first published on 14 Aug 2017


Article type: Paper
DOI: 10.1039/C7CP04259K
Phys. Chem. Chem. Phys., 2017,19, 24276-24283
  • Open access: Creative Commons BY license
  •   Request permissions

    Vibrational nonlinear optical properties of spatially confined weakly bound complexes

    R. Zaleśny, M. Chołuj, J. Kozłowska, W. Bartkowiak and J. M. Luis, Phys. Chem. Chem. Phys., 2017, 19, 24276
    DOI: 10.1039/C7CP04259K

    This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. Material from this article can be used in other publications provided that the correct acknowledgement is given with the reproduced material.

    Reproduced material should be attributed as follows:

    • For reproduction of material from NJC:
      [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the Centre National de la Recherche Scientifique (CNRS) and the RSC.
    • For reproduction of material from PCCP:
      [Original citation] - Published by the PCCP Owner Societies.
    • For reproduction of material from PPS:
      [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the European Society for Photobiology, the European Photochemistry Association, and RSC.
    • For reproduction of material from all other RSC journals:
      [Original citation] - Published by The Royal Society of Chemistry.

    Information about reproducing material from RSC articles with different licences is available on our Permission Requests page.

Search articles by author

Spotlight

Advertisements