Эффекты поляризации связи металл-кислород оксо-центров катализаторов окисления и метод парных орбиталей
Диссертация
Развита новая схема анализа спин-поляризованных решений в теории Хартри-Фока и функционала плотности, основанная на разложении спин-поляризованного детерминанта в базисе парных орбиталей по детерминантам, описывающим идеализированные (базовые) конфигурации с одной, двумя и т. д. парами пространственно полностью разделенных орбиталей, а и электронов. Базовые детерминанты аналогичны основному… Читать ещё >
Список литературы
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