Look at all Those Surfaces! The Exited States of the Rb Trimer

Bormotova, E.A.; Likharev, A.S.; Stolyarov, A.V.

Авторы: Bormotova Ekaterina A., Likharev Alexey S., Stolyarov Andrey V.
Сборник: XX Symposium on High Resolution Molecular Spectroscopy HighRus-2023: Abstracts of Reports
Тезисы
Год издания: 2023
Издательство: Издательство НТЛ
Местоположение издательства: Томск
Первая страница: 137
Последняя страница: 137
Аннотация: Molecules in the ultracold regime have continued to attract the attention of scientists as they offer unique insights for instance how quantum states affect chemical reactions. As of now alkali-metal dimers are a well-known candidate for laser cooling and synthesis, with most having been synthesized and cooled. For many of these molecules, the focus has now shifted to atom+dimer collisions and, thus, to trimers. In this work, the potential energy surfaces (PESs) as well as transition dipole moments (TDMs) of low-lying doublet states of the Rb3 molecule were obtained for the T-geometry within the framework of ab initio calculations performed in the C2v symmetry. The Rb atoms were described using a core polarization potential and effective core potential approach. The molecular orbitals were optimized within a multi-reference self-consistent field calculation, using an active space consisting of 20 orbitals. In the following configuration interaction calculations all sub-valence electrons, save the three valence electrons, were kept on doubly occupied orbitals. This work has been supported by RSF grant №22-73-00095, https://rscf.ru/project/22-73-00095/.
Добавил в систему: Бормотова Екатерина Александровна

	ИСТИНА	Войти в систему Регистрация
	ИСТИНА ИНХС РАН
	Главная Поиск Статистика О проекте Помощь

ИСТИНА

ИСТИНА ИНХС РАН

Look at all Those Surfaces! The Exited States of the Rb Trimerтезисы доклада

Прикрепленные файлы