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A method for calculating the electronic states of transition metal complexes containing chemically active ligandsстатья
Информация о цитировании статьи получена из
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Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
- Авторы: Tokmachev A.M., Chugreev A.L.
- Журнал: Russian Journal of Physical Chemistry A
- Том: 74
- Номер: 1
- Год издания: 2000
- Издательство: Pleiades Publishing, Ltd
- Местоположение издательства: Road Town, United Kingdom
- Первая страница: 58
- Последняя страница: 62
- Аннотация: The effective crystal field method for calculating the magnetic and optical properties of transition metal complexes is extended to take into account the electrons that fill the ligand molecular orbitals whose occupancy changes during chemical transformations. An effective Hamiltonian is constructed for a system of strongly correlating d-shell electrons and electrons on ligand orbitals that intersect each other during a reaction. Taking into account complete configuration interaction for this subsystem makes it possible to determine the structure of the ground and excited electronic states. The suggested calculation procedure is applied to isomerization of quadricyclane to norbornadiene in the coordination sphere of Co-tetraphenylporphyrin.
- Добавил в систему: Чугреев Андрей Львович