The first implementation and calculation of anharmonic VCD rotational strengths for solvated systems is reported. Our approach, rooted in the polarizable continuum model (PCM) and in the second-order vibrational perturbation theory (VPT2), permits not only correction for anharmonicity in the signals associated with fundamental transitions but also calculation of rotational strengths of overtones and combination bands. This allows for a more physically consistent comparison between experiment and calculations together with the calculation of spectral regions dominated by anharmonic effects. The developed model is applied to a few test cases, and the computational outcomes are directly compared with experimental data.

Toward ab-initio Anharmonic Vibrational Circular Dichroism Spectra in Condensed Phase

CAPPELLI, Chiara;J. Bloino;BARONE, Vincenzo
2012

Abstract

The first implementation and calculation of anharmonic VCD rotational strengths for solvated systems is reported. Our approach, rooted in the polarizable continuum model (PCM) and in the second-order vibrational perturbation theory (VPT2), permits not only correction for anharmonicity in the signals associated with fundamental transitions but also calculation of rotational strengths of overtones and combination bands. This allows for a more physically consistent comparison between experiment and calculations together with the calculation of spectral regions dominated by anharmonic effects. The developed model is applied to a few test cases, and the computational outcomes are directly compared with experimental data.
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11384/59371
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