УДОСКОНАЛЕНИЙ МЕТОД ФУНКЦІЙ ГРІНА І ФУНКЦІОНАЛУ ГУСТИНИ У ВИЗНАЧЕННІ ВІБРАЦІЙНОЇ СТРУКТУРИ ФОТОЕЛЕКТРОННОГО СПЕКТРУ ДВОАТОМНИХ МОЛЕКУЛ
DOI:
https://doi.org/10.18524/0235-2435.2017.26.126101Ключові слова:
фoтoелектронний спектр молекул, метод функцій Гріна, теорія функціонала густиниАнотація
Удосконалений комбінований теоретичний метод опису вібраційної структури для фотоелектронних спектрів молекул, який базується на методі функцій Гріна і теорії функціоналу густини , застосовано до кількісного опису фотоелектронного спектру двоатомних молекул. Густина станів, які описують коливальну структуру у фотоелектронних спектрах, визначається з використанням комбінованого Гріна підходу (метод функціоналу густини і функцій Гріна) та добре апроксимується з використанням тільки першого порядку констант зв’язку в одноквазі-частинковому наближенні. Використання теорії функціоналу густини призводить до значного спрощення молекулярних розрахунківПосилання
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