Фотоэлектронная спектроскопия и квантово-химические расчеты в приближении теории функционала плотности железотрикарбонильных ?-комплексов
Диссертация
Большое внимание в диссертации уделено изучению дефекта Купманса в приближении ТФП. Понятие дефекта Купманса (Д^) общепринято использовать в теории Хартри-Фока, имея в виду отклонение рассчитанных орбитальных энергий ?•, от экспериментальных ПИDK = ПИ^е^. Однако оно может быть применено и для расчетов методами ТФП. Фактически величина дефекта Купманса включает в себя все погрешности, связанные… Читать ещё >
Список литературы
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