Издательство СО РАН

Издательство СО РАН

Адрес Издательства СО РАН: Россия, 630090, а/я 187
Новосибирск, Морской пр., 2

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Яндекс.Метрика

Поиск по журналу

Журнал структурной химии

2014 год, номер 2

ELECTRONIC STRUCTURE AND MOLECULAR PROPERTIES OF [Re6–xOsxSe8Cl6](4–x)– (x = 0–3) CLUSTERS: A STUDY BASED ON TIME–DEPENDENT DENSITY FUNCTIONAL THEORY INCLUDING SPIN–ORBIT AND SOLVENT EFFECTS

L. Alvarado-Soto, R. Ramirez-Tagle
Universidad Bernardo O¢Higgins, General Gana 1780, Santiago, Chile
ramirez@ubo.cl
Ключевые слова: Luminescent, cluster, TTDFT
Страницы: 385-389
Подраздел: КРАТКИЕ СООБЩЕНИЯ

Аннотация

Relativistic time-dependent density functional (TDDFT) calculations including spin-orbit interactions via the zero order regular approximation (ZORA) and solvent effects are carried out on the [Re6–xOsxSe8Cl6](4–x )– (x = 0–3) cluster. These calculations indicate that the lowest energy electronic transitions of the MMCT and LMCT type are similar to those observed in strongly luminescent 24–electron hexanuclear rhenium chalcogenide clusters [Re6Se8Cl6]4–. Thus our calculations predict that [Re6–xOsxSe8Cl6](4–x)– (x = 0–3) clusters could be luminescent.