УДОСКОНАЛЕНИЙ МЕТОД ФУНКЦІЙ ГРІНА І ФУНКЦІОНАЛУ ГУСТИНИ У ВИЗНАЧЕННІ ВІБРАЦІЙНОЇ СТРУКТУРИ ФОТОЕЛЕКТРОННОГО СПЕКТРУ ДВОАТОМНИХ МОЛЕКУЛ

A. A. Kuznetsova, Yu. V. Dubrovskaya, A. V. Glushkov, Ya. I. Lepikh

Анотація


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 розрахунків

Ключові слова


фoтoелектронний спектр молекул; метод функцій Гріна; теорія функціонала густини

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Посилання


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ISSN: 0235-2435 (Print)