Псевдоефект Яна–Теллера як причина тунелювання протона в кластерах води, що містять катіон Цунделя

• Date: 2021
• Main Authors: Geru, I., Gorinchoy, N., Balan, I.
• Format: Article
• Language: English
• Published: Publishing house "Academperiodika" 2021
• Subjects: -
• Online Access: https://ujp.bitp.kiev.ua/index.php/ujp/article/view/2021155
• Journal Title: Ukrainian Journal of Physics

The pseudo Jahn–Teller (PJT) origin of the proton transfer barrier in the Zundel cation at different O–O distances and in an H5O2+(H2O)4 cluster is revealed by means of  ab initio calculations of their electronic structures and the adiabatic potential energy curves. The vibronic constan...