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A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution (50 views)

Improta R, Barone V, Scalmani G, Frisch MJ

J Chem Physj Chem Phys (ISSN: 0021-9606), 2006 Sep 7; 125(5): N/D-N/D.

Abstract
An effective state specific (SS) model for the inclusion of solvent effects in time dependent density functional theory (TD-DFT) computations of excited electronic states has been developed and coded in the framework of the so-called polarizable continuum model (PCM). Different relaxation time regimes can be treated thus giving access to a number of different spectroscopic properties together with solvent relaxation energies of paramount relevance in electron transfer processes. SS and conventional linear response (LR) models have been compared for two benchmark systems (coumarin 153 and formaldehyde in different solvents) and in the limiting simple case of a dipolar solute embedded in a spherical cavity. The results point out the complementarity of LR and SS approaches and the advantages of the latter model especially for polar solvents. The favorable scaling properties of PCM-TD-DFT models in both SS and LR variants and their availability in effective quantum mechanical codes pave the route for the computation of reliable spectroscopic properties of large molecules of technological and/or biological interest in their natural environments. © 2006 American Institute of Physics.

Affiliations ▼
*** IBB - CNR Affiliation

Dipartimento di Chimica, Università Federico II, Complesso Monte S. Angela, via. Cintia, I-80126 Napoli, Italy

Istituto di Biostrutture e Bioimmagini, CNR, via Mezzocannone 16, 80134 Napoli, Italy

Gaussian, Inc., Wallingford, CT 06492, United States

Details ▼
Impact factor: 3.166, 5-year impact factor: 3.142

Paper type: Journal Article, Abstract, Conference,

Keywords: Paramount Relevance, Polarizable Continuum Model (pcm), State Specific(ss), Time Dependent Density Functional Theory (td-Dft), Band Structure, Continuum Mechanics, Electron Transitions, Electronic Structure, Linear Systems, Polarization, Probability Density Function, Quantum Theory, Relaxation Processes, Solvents, Spectroscopic Analysis, Solutions, Coumarin 153, Coumarin Derivative, Formaldehyde, Article, Biophysics, Chemical Model, Chemistry, Computer Program, Conformation, Methodology, Physical Chemistry, Spectrophotometry, Statistical Model, Molecular Conformation, Software, Time Factors, State Specific (ss),

Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-33746868881&partnerID=40&md5=7d9021cf1e3a1284e50dc8d69815acc8

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3 Records (3 excluding Abstracts and Conferences).
Total impact factor: 9.869 (9.869 excluding Abstracts and Conferences).
Total 5-year impact factor: 10.247 (10.247 excluding Abstracts and Conferences).



Your bibliography query: (([btitle, keywords, abstract] PARAMOUNT)) AND NOT [id] = 12545



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