This paper presents the linear response (LR) function for a multiconfigurational self-consistent field (MCSCF) molecular wave function for the integral equation formalism version of the polarizable continuum model (PCM). Both equilibrium and nonequilibrium PCM solvation schemes are described: The nonequilibrium scheme is applied to the calculation of excited state wave functions (Franck-Condon states) and/or of dynamic response properties. An important characteristic of the LR-PCM-MCSCF theory is the explicit inclusion of the effects of solvent dynamics, and this allows us to treat a large variety of time-dependent phenomena. Here, in particular, the theory is applied to the study of the solvent effect on transition energies and on static and dynamic polarizabilities of para-nitroaniline (pNA). The study of the polarizability dispersion of pNA is performed for the ground state and for low-lying electronic excited states including the charge transfer state. We compare our results with available experimental and theoretical data.

MCSCF linear response for the Polarizable Continuum Model: Theory and application to ground and excited-state polarizabilities of para-nitroaniline in solution / Cammi, Roberto; L., Frediani; B., Mennucci; K., Ruud. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - 119(2003), pp. 5818-5827. [10.1063/1.1603728]

MCSCF linear response for the Polarizable Continuum Model: Theory and application to ground and excited-state polarizabilities of para-nitroaniline in solution

CAMMI, Roberto
;
2003

Abstract

This paper presents the linear response (LR) function for a multiconfigurational self-consistent field (MCSCF) molecular wave function for the integral equation formalism version of the polarizable continuum model (PCM). Both equilibrium and nonequilibrium PCM solvation schemes are described: The nonequilibrium scheme is applied to the calculation of excited state wave functions (Franck-Condon states) and/or of dynamic response properties. An important characteristic of the LR-PCM-MCSCF theory is the explicit inclusion of the effects of solvent dynamics, and this allows us to treat a large variety of time-dependent phenomena. Here, in particular, the theory is applied to the study of the solvent effect on transition energies and on static and dynamic polarizabilities of para-nitroaniline (pNA). The study of the polarizability dispersion of pNA is performed for the ground state and for low-lying electronic excited states including the charge transfer state. We compare our results with available experimental and theoretical data.
MCSCF linear response for the Polarizable Continuum Model: Theory and application to ground and excited-state polarizabilities of para-nitroaniline in solution / Cammi, Roberto; L., Frediani; B., Mennucci; K., Ruud. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - 119(2003), pp. 5818-5827. [10.1063/1.1603728]
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11381/1450678
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