Обобщенный метод Хартри-Фока и его версии: от атомов и молекул до полимеров
DOI:
https://doi.org/10.15587/2313-8416.2014.30726Ключові слова:
квантовая химия, физика атомов, физика молекул, вычислительная химия, Хартри-Фок, полиены, полиацетилены, графит, кумуленыАнотація
Рассмотрены различные варианты обобщенного метода Хартри-Фока: расширенные методы G1–GF, неограниченный метод ХФ с и без проектирования на чистое по спину состояние, метод альтернантных молекулярных орбиталей (одно- и многопараметрический), оптимизированный по спиновой функции GI метод. Обсуждаются свойства решений различных методов и применение их к расчету электронных оболочек атомов, молекул, радикалов и карбоцепных полимеров (полиены, полиацетилены, графит и кумулены).
Посилання
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