estudo teórico das transições eletrônicas usando métodos simples e sofisticados theoretical study of electronic transitions using simple and sophisticated methods

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ID: 212230
2013
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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**.
Reference Key
morgon2013qumicaestudo Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors ;Nelson H. Morgon
Journal greece and rome
Year 2013
DOI
DOI not found
URL
http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422013000400019
Keywords
electronic transitionschemistry

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