Квантовохімічне моделювання взаємодії атомарного хлору з поверхнею кварцу

• Дата: 2017
• Автори: Demianenko, E. M., Grigoruk, V. I., Grebenyuk, A. G., Kanevsky, V. I., Terets, M. I., Sidorenko, V. S.
• Формат: Стаття
• Мова: Українська
• Опубліковано: Chuiko Institute of Surface Chemistry National Academy of Sciences of Ukraine 2017
• Онлайн доступ: https://surfacezbir.com.ua/index.php/surface/article/view/633
• Назва журналу: Surface

By the method of the density functional theory (B3LYP/6-31G(d,p)), the temperature dependence of the Gibbs free energy of the interaction of quartz with chlorine molecules in the ground and excited states, as well as with chlorine atoms was investigated. It is found that the rearaction of chlorine a...