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Quantum mechanical study of pre-dissociation enhancement of linear and nonlinear polarizabilities of (TeO 2) n oligomers as a key to understanding the remarkable dielectric properties of TeO 2 glasses. / Smirnov, Mikhail; Mirgorodsky, Andrei; Masson, Olivier; Thomas, Philippe.

In: Journal of Physical Chemistry A, Vol. 116, No. 37, 20.09.2012, p. 9361-9369.

Research output: Contribution to journal › Article › peer-review

Harvard

Smirnov, M, Mirgorodsky, A, Masson, O & Thomas, P 2012, 'Quantum mechanical study of pre-dissociation enhancement of linear and nonlinear polarizabilities of (TeO 2) n oligomers as a key to understanding the remarkable dielectric properties of TeO 2 glasses', Journal of Physical Chemistry A, vol. 116, no. 37, pp. 9361-9369. https://doi.org/10.1021/jp303014k

APA

Smirnov, M., Mirgorodsky, A., Masson, O., & Thomas, P. (2012). Quantum mechanical study of pre-dissociation enhancement of linear and nonlinear polarizabilities of (TeO 2) n oligomers as a key to understanding the remarkable dielectric properties of TeO 2 glasses. Journal of Physical Chemistry A, 116(37), 9361-9369. https://doi.org/10.1021/jp303014k

Vancouver

Smirnov M, Mirgorodsky A, Masson O, Thomas P. Quantum mechanical study of pre-dissociation enhancement of linear and nonlinear polarizabilities of (TeO 2) n oligomers as a key to understanding the remarkable dielectric properties of TeO 2 glasses. Journal of Physical Chemistry A. 2012 Sep 20;116(37):9361-9369. https://doi.org/10.1021/jp303014k

Author

Smirnov, Mikhail ; Mirgorodsky, Andrei ; Masson, Olivier ; Thomas, Philippe. / Quantum mechanical study of pre-dissociation enhancement of linear and nonlinear polarizabilities of (TeO 2) n oligomers as a key to understanding the remarkable dielectric properties of TeO 2 glasses. In: Journal of Physical Chemistry A. 2012 ; Vol. 116, No. 37. pp. 9361-9369.

BibTeX

@article{0eab24c9a0a444b9aa637dc87d341b46,
title = "Quantum mechanical study of pre-dissociation enhancement of linear and nonlinear polarizabilities of (TeO 2) n oligomers as a key to understanding the remarkable dielectric properties of TeO 2 glasses",
abstract = "The effects of intermolecular interactions of TeO 2 molecules in the (TeO 2) n oligomers on the polarizability (α) and second hyperpolarizability (γ) are investigated by the use of a density functional method. A significant intermolecular distance dependence of both quantities is observed. The huge dissociation-induced polarizability enhancement is analyzed in terms of the molecular orbital evolution. It is shown that the obtained results can provide a new look at the microscopic origin of the extraordinary dielectric properties of TeO 2 glass.",
author = "Mikhail Smirnov and Andrei Mirgorodsky and Olivier Masson and Philippe Thomas",
year = "2012",
month = sep,
day = "20",
doi = "10.1021/jp303014k",
language = "English",
volume = "116",
pages = "9361--9369",
journal = "Journal of Physical Chemistry B",
issn = "1520-6106",
publisher = "American Chemical Society",
number = "37",

}

RIS

TY - JOUR

T1 - Quantum mechanical study of pre-dissociation enhancement of linear and nonlinear polarizabilities of (TeO 2) n oligomers as a key to understanding the remarkable dielectric properties of TeO 2 glasses

AU - Smirnov, Mikhail

AU - Mirgorodsky, Andrei

AU - Masson, Olivier

AU - Thomas, Philippe

PY - 2012/9/20

Y1 - 2012/9/20

N2 - The effects of intermolecular interactions of TeO 2 molecules in the (TeO 2) n oligomers on the polarizability (α) and second hyperpolarizability (γ) are investigated by the use of a density functional method. A significant intermolecular distance dependence of both quantities is observed. The huge dissociation-induced polarizability enhancement is analyzed in terms of the molecular orbital evolution. It is shown that the obtained results can provide a new look at the microscopic origin of the extraordinary dielectric properties of TeO 2 glass.

AB - The effects of intermolecular interactions of TeO 2 molecules in the (TeO 2) n oligomers on the polarizability (α) and second hyperpolarizability (γ) are investigated by the use of a density functional method. A significant intermolecular distance dependence of both quantities is observed. The huge dissociation-induced polarizability enhancement is analyzed in terms of the molecular orbital evolution. It is shown that the obtained results can provide a new look at the microscopic origin of the extraordinary dielectric properties of TeO 2 glass.

UR - http://www.scopus.com/inward/record.url?scp=84866624335&partnerID=8YFLogxK

U2 - 10.1021/jp303014k

DO - 10.1021/jp303014k

M3 - Article

AN - SCOPUS:84866624335

VL - 116

SP - 9361

EP - 9369

JO - Journal of Physical Chemistry B

JF - Journal of Physical Chemistry B

SN - 1520-6106

IS - 37

ER -

ID: 36168526