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Issue 35, 2017
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Vibrational nonlinear optical properties of spatially confined weakly bound complexes

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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

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Supplementary files

Article information


Submitted
24 Jun 2017
Accepted
14 Aug 2017
First published
14 Aug 2017

This article is Open Access

Phys. Chem. Chem. Phys., 2017,19, 24276-24283
Article type
Paper

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

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