吡啶-氰蒽键外合物

PROCEEDINGS OF THE INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2019 (ICCMSE-2019) Pub Date : 2019-12-10 DOI:10.1063/1.5137921

Iria Bolaño, F. Naderi, V. Veryazov

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引用次数: 0

摘要

杂合体是一种特殊的分子复合物，仅在激发态下由于弱键而存在。这些配合物的理论描述需要使用多构型理论(CASSCF或RASSCF)，然后是二阶微扰理论。研究了吡啶与氰蒽形成外合物的反应。

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Pyridine-cyanoanthracene bonded exciplex

Exiplexes are a special kind of molecular complexes, which exist only due to a weak bond in an excited state. The theoretical description of these complexes requires the usage of multiconfigurational theory (CASSCF or RASSCF) followed by second order of perturbation theory. Formation of exiplex complex from pyridine and cyano-anthracene has been studied.

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来源期刊

PROCEEDINGS OF THE INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2019 (ICCMSE-2019)

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