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Issue 8, 2017
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Electrical anharmonicity in hydrogen bonded systems: complete interpretation of the IR spectra of the Cl–[H with combining right harpoon above (vector)] stretching band in the gaseous (CH3)2O⋯HCl complex

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Abstract

Following the previous developments to simulate the fully infrared spectra of weak hydrogen bond systems within the linear response theory, an extension of the adiabatic model is presented here. A general formulation including the electrical anharmonicities in the calculation of the damped autocorrelation function of weak H-bonds is adopted to facilitate the support of the additional properties, and thus the IR spectra of the Cl–[H with combining right harpoon above (vector)] stretching band in the gaseous (CH3)2O⋯HCl complex. We have explored the origins of the broadening of the Cl–[H with combining right harpoon above (vector)] stretching band. We found that the main features of the lineshape are attributed to electrical anharmonicity as a consequence of the large mixed second derivatives of the dipole moment with respect to the Cl–[H with combining right harpoon above (vector)] bond and of the intermonomer elongations Image ID:c7cp00165g-t1.gif. In addition to providing more accurate theoretical band shapes, inclusion of the electrical anharmonicity in the present model paves the way for a more complete interpretation by generating three new Franck–Condon superposed distributions.

Graphical abstract: Electrical anharmonicity in hydrogen bonded systems: complete interpretation of the IR spectra of the Cl– [[H with combining right harpoon above (vector)]]  stretching band in the gaseous (CH3)2O⋯HCl complex

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Publication details

The article was received on 09 Jan 2017, accepted on 30 Jan 2017 and first published on 30 Jan 2017


Article type: Paper
DOI: 10.1039/C7CP00165G
Phys. Chem. Chem. Phys., 2017,19, 5917-5931

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    Electrical anharmonicity in hydrogen bonded systems: complete interpretation of the IR spectra of the Cl–[H with combining right harpoon above (vector)] stretching band in the gaseous (CH3)2O⋯HCl complex

    N. Rekik, J. Suleiman, P. Blaise, M. J. Wojcik, H. T. Flakus and T. Nakajima, Phys. Chem. Chem. Phys., 2017, 19, 5917
    DOI: 10.1039/C7CP00165G

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