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 |
| _version_ | 1818026621743923200 |
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| author | Nelson H. Morgon |
| author_facet | Nelson H. Morgon |
| author_sort | Nelson H. Morgon |
| collection | DOAJ |
| description | 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**. |
| first_indexed | 2024-12-10T04:34:55Z |
| format | Article |
| id | doaj.art-2621161d8da34d1491c4f74d1d717291 |
| institution | Directory Open Access Journal |
| issn | 1678-7064 |
| language | English |
| last_indexed | 2024-12-10T04:34:55Z |
| publishDate | 2013-01-01 |
| publisher | Sociedade Brasileira de Química |
| record_format | Article |
| series | Química Nova |
| spelling | doaj.art-2621161d8da34d1491c4f74d1d7172912022-12-22T02:02:02ZengSociedade Brasileira de QuímicaQuímica Nova1678-70642013-01-0136459359910.1590/S0100-40422013000400019S0100-40422013000400019Estudo teórico das transições eletrônicas usando métodos simples e sofisticadosNelson H. Morgon0Universidade Estadual de CampinasIn 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**.http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422013000400019&lng=en&tlng=enfree particle modelstheoretical calculationselectronic transitions |
| spellingShingle | Nelson H. Morgon Estudo teórico das transições eletrônicas usando métodos simples e sofisticados Química Nova free particle models theoretical calculations electronic transitions |
| title | Estudo teórico das transições eletrônicas usando métodos simples e sofisticados |
| title_full | Estudo teórico das transições eletrônicas usando métodos simples e sofisticados |
| title_fullStr | Estudo teórico das transições eletrônicas usando métodos simples e sofisticados |
| title_full_unstemmed | Estudo teórico das transições eletrônicas usando métodos simples e sofisticados |
| title_short | Estudo teórico das transições eletrônicas usando métodos simples e sofisticados |
| title_sort | estudo teorico das transicoes eletronicas usando metodos simples e sofisticados |
| topic | free particle models theoretical calculations electronic transitions |
| url | http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422013000400019&lng=en&tlng=en |
| work_keys_str_mv | AT nelsonhmorgon estudoteoricodastransicoeseletronicasusandometodossimplesesofisticados |