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Type: Artigo de periódico
Title: Estudo teórico das transições eletrônicas usando métodos simples e sofisticados
Title Alternative: Theoretical study of electronic transitions using simple and sophisticated methods
Author: Morgon, Nelson H.
Abstract: In this paper, the use of both simple and sophisticated models in the study of electronic transitions was explored for a set of molecular systems: C2H4, C4H4, C4H6, C6H6, C6H8, C8, C60, and [H2NCHCH(CHCH)kCHNH2]+, where k = 0 to 4. The simple model of the free particle (1D, 2D, and 3D boxes, rings or spherical surfaces), considering the boundary conditions, was found to yield similar results to the sophisticated theoretical methods such as EOM-CCSD/6-311++G** or TD(NStates=5,Root=1)-M06-2X/6-311++G**.
Subject: free particle models
theoretical calculations
electronic transitions
Editor: Sociedade Brasileira de Química
Citation: Química Nova. Sociedade Brasileira de Química, v. 36, n. 4, p. 593-599, 2013.
Rights: aberto
Identifier DOI: 10.1590/S0100-40422013000400019
Date Issue: 1-Jan-2013
Appears in Collections:Unicamp - Artigos e Outros Documentos

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