Реєстраційний номер
2118U006352, Матеріали видань та локальних репозитаріїв
Категорія
Стаття
Назва роботи
POTENTIAL CURVES AND SPECTRA OF CIO- AND HOCI SPECIES STUDIED BY AB INITIO METHODS
Автор
Хоменко Олена Михайлівна
Мінаєв Борис Пилипович
Khomenko Olena Mykhailivna
Minaiev Borys Pylypovych
Дата публікації
01-01-2018
Постачальник інформації
Черкаський державний технологічний університет
Першоджерело
http://er.chdtu.edu.ua/handle/ChSTU/414
Видання
Вопросы химии и химической технологии
Опис
Potential energy curves of the ground and few excited states of the ClO- and HOCl species along the photodissociation reaction channels, which correlate with the low lying dissociation limits are obtained on the ground of multireference configuration interaction. The singlet - triplet nonadiabatic transition during predissociation of the ground Х1 state to the lowest limit О(3Р) + Cl-(1S) is predicted on the base calculations results. In order to predict the possible importance of the singlet-triplet absorption in the HOCl molecule spectrum we have presented potential energy curves for the ground singlet X1Aand the first excited triplet 13A states.
The results show that atmospheric photochemistry of heavy halogen-containing compounds depends essentially on the singlet-triplet transitions and inclusion of relativistic effects.
Thermochemical ab initio calculations for ClO– as possible dissociation products of HOCl molecule show that these compounds in the singlet ground state are stable enough. Our multireference configuration interaction calculations including spin – orbit coupling indicate that the compounds are metastable.
Додано/оновлено в НРАТ
2026-04-27
