报告题目：Spin-orbit coupling in the oxygen molecule and the nightglow of the upper atmosphere

报告人：Professor Boris F. Minaev

报告时间：3月17日(周三),14:00

报告地点：腾讯会议：https://meeting.tencent.com/s/a3m5fjAfXZBA  会议 ID：426 379 077

主办单位：原子与分子物理研究所

报告人简介：

Boris F. Minaev is the head of Chemistry and Nanomaterial Science Department at the Bohdan Khmelnytsky National University in Cherkasy, Ukraine.He was awarded the Honored Worker of Science and Technology of Ukraine on 2012. He was awarded Life achievements award from American Biographic Institute for “The Singlet Oxygen Emission Theory”on 1999. He is the leader and coordinator of national research projects: a number of projects (five) in organic synthesis and electronic structure calculations for development of OLED technology (2008-2021) governed by Ministry of Education and Science in Ukraine.

摘要：

Intensities of spin-forbidden transitions in electronic absorption and emission spectra of molecular oxygen are analyzed in order to understand the key mechanisms of spinstates mixing induced by spin-orbit coupling (SOC) and the ways to overcome spin prohibition for various photophysical and biochemical processes. Multireference configuration interaction calculations with SOC account are used to generalize spin-selection rules for the oxygen atmospheric and Herzberg bands in free O2 molecule and in collision complexes. Intensity enhancement of the atmospheric a 1\Delta_g --- X 3\Sigma_g-,  b 1\Sigma_g+ ---  X 3\Sigma_g-, and Noxon transitions in O2 molecule upon bimolecular collisions are compared with those for Herzberg III transitions. Electric quadrupole, dipole, and magnetic approximations are used for transition probability calculations. Intensity distribution in rotational lines is also considered. With this background, we propose some simple spin-selection rules for dioxygen activation in enzymatic biochemical reactions. The role of metastable quintet O2(5Пg) state in nightglow and energy transfer in the upper atmosphere is discussed.