SPIN-ORBIT AND SOLVENT EFFECTS IN THE LUMINESCENT [Re6Q8(NCS)6]4-, Q=S, Se, Te CLUSTERS: MOLECULAR SENSORS AND MOLECULAR DEVICES
Relativistic time-dependent density functional (TDDFT) calculations including spin orbit interactions via the zero order regular approximation (ZORA) and solvent effects using the COSMO model were carried out on the [Re6Q8(NCS)6]4- , (Q = S, Se, Te) clusters. These calculations indicate that the low...
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| Autores principales: | , , , |
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| Lenguaje: | English |
| Publicado: |
Sociedad Chilena de Química
2010
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| Acceso en línea: | http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072010000100010 |
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