Том 28, номер 05, статья № 3
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Аннотация:
Обсуждается современное состояние дел с построением и применением поверхностей потенциальной энергии в задачах молекулярной спектроскопии высокого разрешения. Приводятся примеры использования полученных поверхностей, в основном для трехатомных молекул, с учетом опыта авторов. Рассматриваются вопросы технологии аналитического или сплайнового моделирования для обеспечения физически разумной поверхности, обычно опускаемые в публикациях.
Ключевые слова:
обзор поверхностей потенциальной энергии, путь наименьшей энергии, моделирование молекулярных спектров высокого разрешения, ab initio расчеты электронной структуры, аналитическое моделирование, сплайны
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