In this paper we present the theory and implementation of analytic derivatives of time-dependent density functional theory (TDDFT) excited states energies, both in vacuo and including solvent effects by means of the polarizable continuum model. The method is applied to two case studies: p-nitroaniline and 4-(dimethyl)aminobenzonitrile. For both molecules PCM-TDDFT is shown to be successful in supporting the analysis of experimental data with useful insights for a better understanding of photophysical and photochemical pathways in solution.

Geometries and properties of excited states in the gas phase and in solution: theory and application on a time-dependent density functional theory polarizable continuum model / G., Scalmani; M. J., Frisch; B., Mennucci; J., Tomasi; Cammi, Roberto; V., Barone. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - 124:(2006), pp. 094107-094107-15. [10.1063/1.2173258]

Geometries and properties of excited states in the gas phase and in solution: theory and application on a time-dependent density functional theory polarizable continuum model

CAMMI, Roberto;
2006-01-01

Abstract

In this paper we present the theory and implementation of analytic derivatives of time-dependent density functional theory (TDDFT) excited states energies, both in vacuo and including solvent effects by means of the polarizable continuum model. The method is applied to two case studies: p-nitroaniline and 4-(dimethyl)aminobenzonitrile. For both molecules PCM-TDDFT is shown to be successful in supporting the analysis of experimental data with useful insights for a better understanding of photophysical and photochemical pathways in solution.
2006
Geometries and properties of excited states in the gas phase and in solution: theory and application on a time-dependent density functional theory polarizable continuum model / G., Scalmani; M. J., Frisch; B., Mennucci; J., Tomasi; Cammi, Roberto; V., Barone. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - 124:(2006), pp. 094107-094107-15. [10.1063/1.2173258]
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11381/1630681
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