Mode-dependent H atom tunneling dynamics of the S₁ phenol is resolved by the simple topographic view of the potential energy surfaces along the conical intersection seam

• Main Authors: Kim, Junggil, Woo, Kyung Chul, Kim, Sang Kyu
• Other Authors: School of Physical and Mathematical Sciences
• Format: Article
• Language: English
• Published: 2023
• Subjects: Science::Chemistry; Molecular Physics; Potential Energy
• Online Access: https://hdl.handle.net/10356/169369
• Institution: Nanyang Technological University

Mode-dependent H atom tunneling dynamics of the O-H bond predissociation of the S1 phenol has been theoretically analyzed. As the tunneling is governed by the complicated multi-dimensional potential energy surfaces that are dynamically shaped by the upper-lying S1(ππ*)/S2(πσ*) conical intersection,...