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Issue 34, 2015
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On the particular importance of vibrational contributions to the static electrical properties of model linear molecules under spatial confinement

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Abstract

The influence of the spatial confinement on the electronic and vibrational contributions to longitudinal electric-dipole properties of model linear molecules including HCN, HCCH and CO2 is discussed. The effect of confinement is represented by two-dimensional harmonic oscillator potential of cylindrical symmetry, which mimics the key features of various types of trapping environments like, for instance, nanotubes or quantum well wires. Our results indicate that in general both (electronic and vibrational) contributions to (hyper)polarizabilities diminish upon spatial confinement. However, since the electronic term is particularly affected, the relative importance of vibrational contributions is larger for confined species. This effect increases also with the degree of anharmonicity of vibrational motion.

Graphical abstract: On the particular importance of vibrational contributions to the static electrical properties of model linear molecules under spatial confinement

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Publication details

The article was received on 18 May 2015, accepted on 27 Jul 2015 and first published on 29 Jul 2015


Article type: Communication
DOI: 10.1039/C5CP02865E
Author version available: Download Author version (PDF)
Citation: Phys. Chem. Chem. Phys., 2015,17, 21782-21786
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    On the particular importance of vibrational contributions to the static electrical properties of model linear molecules under spatial confinement

    R. Zaleśny, R. W. Góra, J. M. Luis and W. Bartkowiak, Phys. Chem. Chem. Phys., 2015, 17, 21782
    DOI: 10.1039/C5CP02865E

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