Estudo teórico das transições eletrônicas usando métodos simples e sofisticados
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 bo...
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| Format: | Article |
| Language: | English |
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Sociedade Brasileira de Química
2013-01-01
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| Series: | Química Nova |
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| Online Access: | http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422013000400019&lng=en&tlng=en |
| Summary: | 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**. |
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| ISSN: | 1678-7064 |