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

;Nelson H. Morgon
greece and rome 2013 Vol. 36 pp. 593-599
126
morgon2013qumicaestudo

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**.

Keywords

electronic transitionschemistry

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