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Group functions, Lowdin partition, and hybrid QC/MM methods for large molecular systemsстатья
Информация о цитировании статьи получена из
Web of Science,
Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
- Автор: Tchougreeff A.L.
- Журнал: Physical Chemistry Chemical Physics
- Том: 1
- Номер: 6
- Год издания: 1999
- Издательство: Royal Society of Chemistry
- Местоположение издательства: United Kingdom
- Первая страница: 1051
- Последняя страница: 1060
- DOI: 10.1039/a808668k
- Аннотация: The problem of developing an exact form of the junction between the quantum and classical parts in a hybrid QC/MM approach is considered. We start from the full Hamiltonian for the whole system and assume a specific form of the electron wavefunction, which allows us to separate the electron variables relevant to the reactive (quantum) part of the system from those related to the inert (classical) part. Applying the Lowdin partition to the full Hamiltonian for the molecular system results in general formulae for the potential energy surfaces of a molecular system composed of different parts presided some of these parts are treated quantum mechanically whereas others are treated with use of molecular mechanics. These principles of separating electron variables have been applied to construct an efficient method for analysis of electronic structure and d-electron excitation spectra of transition metal complexes. This method has been also combined with the MM approximation in order to get a description for potential energy surfaces of the complexes and to develop a consistent approach to the known problem of extending molecular mechanics to transition metals.
- Добавил в систему: Чугреев Андрей Львович