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Обзоры актуальных проблем


Полуэмпирическая модель расчета энергий состояний многоэлектронных атомов и ионов

Обзор методов вычисления уровней энергии многоэлектронных многозарядных ионов, основанных на усовершенствованной модели атома Бора. Дополнительно к электростатическому учитывается взаимодействие электронов различных орбит в форме взаимодействия электрических токов. Константы взаимодействия для различных электронных конфигураций подбираются эмпирически. Рассчитанные уровни энергии Не, Li, Be, В-подобных ионов согласуются с экспериментальными значениями с относительной точностью 10-3-10-4. Дано применение этого метода вычислений к атомам при постоянном объеме. Получено полуэмпирическое уравнение состояния твердых тел, исходя из модели изолированной атомной ячейки. Используя экспериментальные значения объемных модулей, вычислена эффективная энергия элементарной атомной ячейки более чем 100 элементов и соединений. Обращает на себя внимание, что различные фазы твердых тел отличаются не только кристаллическим строением, но как правило и различным электронным состоянием атомов. Табл. 24. Ил. 14. Библиогр. ссылок 182.

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PACS: 31.15.Ct, 32.10.−f, 64.30.+t, 62.20.Dc, 81.40.Jj (все)
DOI: 10.3367/UFNr.0163.199309b.0037
URL: https://ufn.ru/ru/articles/1993/9/b/
Цитата: Надыкто Б А "Полуэмпирическая модель расчета энергий состояний многоэлектронных атомов и ионов" УФН 163 (9) 37–74 (1993)
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English citation: Nadykto B A “A semiempirical model for calculation of the energies of states of multielectron ionsPhys. Usp. 36 (9) 794–827 (1993); DOI: 10.1070/PU1993v036n09ABEH002307

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