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

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 CO 2 is discussed. The effect of confinement is represented by two-dimensional harmonic oscillator potential of cylind...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2015-09, Vol.17 (34), p.21782-21786
Main Authors: Zale ny, Robert, Góra, Robert W, Luis, Josep M, Bartkowiak, Wojciech
Format: Article
Language:English
Subjects:
Carbon dioxide
Confinement
Electric wire
Electrical properties
Electronics
Physical chemistry
Quantum wells
Two dimensional
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Summary: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 CO 2 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. 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 CO 2 is analyzed.
ISSN:1463-9076
1463-9084
DOI:10.1039/c5cp02865e