ВОДНЫЕ КЛАСТЕРЫ: СТРУКТУРЫ И ОПТИЧЕСКИЕ КОЛЕБАТЕЛЬНЫЕ СПЕКТРЫ

Выполнен численный расчет структур и колебательных спектров инфракрасного поглощения и комбинационного рассеяния малых структурных фрагментов воды на основе решения молекулярного уравнения Шредингера методом X3LYP в базисе aug-cc-pVQZ. Обсуждаются спектральные особенности и эволюция свойств водородных связей в кластерах с увеличением размера. Полученные результаты могут быть использованы для расчетов воды методом молекулярной динамики.

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Литература

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