NDLI: On the accuracy of the general, state-specific polarizable-continuum model for the description of correlated ground- and excited states in solution

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Physical Chemistry Chemical Physics Vol -9

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On the accuracy of the general, state-specific polarizable-continuum model for the description of correlated ground- and excited states in solution

Content Provider	Royal Society of Chemistry (RSC)
Author	Dreuw, Andreas Mewes, Jan-Michael Herbert, John M.
Copyright Year	2017
Abstract	Equilibrium and non-equilibrium formulations of the state-specific polarizable-continuum model (SS-PCM) are evaluated in combination with correlated ground- and excited-state densities provided by the algebraic-diagrammatic construction method (ADC) for the polarization propagator via the computationally efficient intermediate-state representation (ISR) formalism. Since the influence of the SS-PCM onto quantum-chemical method is naturally limited to the presence of the apparent surface charges in the one-electron Hamiltonian and hence fully contained in the polarized MOs, the herein presented solvent model can be combined with all implemented orders and variants of ADC. Employing ADC/SS-PCM, the symmetric, ionized dimers of neon, ethene and nitromethane are investigated. Their broken-symmetry wavefunctions exhibit a low-lying charge-transfer state that is symmetry-equivalent to the ground state. This curious though ultimately artificial feature is convenient as it allows for a direct comparison of ADC/SS-PCM for the CT state to the Møller–Plesset/PCM description of the ground state. The agreement down to 0.02 eV for a wide range of dielectric constants validates the ADC/SS-PCM approach. Eventually, the relaxed potential-energy surfaces of the ground and lowest excited states of 4-(N,N)-dimethylaminobenzonitrile in cyclohexane and acetonitrile are computed, and it is demonstrated that the ADC(2)/SS-PCM approach affords excellent agreement with experimental fluorescence data. Only at the ADC(3) level of theory, however, the experimentally observed solvent-dependent dual fluorescence can be explained.
Starting Page	1644
Ending Page	1654
Page Count	11
File Format	HTM / HTML PDF
ISSN	14639076
Volume Number	19
Issue Number	2
Journal	Physical Chemistry Chemical Physics
DOI	10.1039/c6cp05986d
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	ADC Spectroscopy Molecular Hamiltonian Nitromethane Pulse-code modulation Ethylene Cyclohexane Acetonitrile Electronvolt Dielectric Solvent
Content Type	Text
Resource Type	Article
Subject	Physics and Astronomy Physical and Theoretical Chemistry

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