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Separation of electronic variables in quantum-mechanical problems. On the potential energy surfaces of large molecular systemsстатья
Информация о цитировании статьи получена из
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Web of Science
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: Chemical Physics Reports
- Том: 16
- Номер: 6
- Год издания: 1997
- Первая страница: 1035
- Последняя страница: 1055
- Аннотация: The group function approximation and the method of effective Hamiltonian are used to develop a procedure for approximate separation of the electronic variables of a molecular system into electrons of chemically active reagents and of a chemically inert medium. An effective Hamiltonian of the reagents in the presence of a medium is constructed. Its specific feature is weakening of the Coulomb interaction of reagent electrons due to their interaction with the polarized medium. It is shown for a specific form of the wave function of electrons from the medium that the potential energy surface of the system can be expressed as sum of a potential of the molecular-mechanics type for the medium, potential energy of the reagents, to be calculated by the quantum-mechanical methods, and terms that describe matching of the two subsystems. Part of the matching terms represents renormalized contributions of the molecular-mechanics type.
- Добавил в систему: Чугреев Андрей Львович