化学反应机制的电子结构计算和动力学模拟?北京师范大学的量子化学

在北京师范大学120周年校庆暨化学学科建立110周年之际，本文将结合量子化学群体的研究工作，概要介绍化学反应理论与机制的研究进展．一方面简要回顾化学键理论和分子轨道自洽场计算，重点关注热化学反应途径、能量分解和价轨道赝势从头算等；另一方面围绕激发态电子结构计算和光化学反应机制，探究其核心科学问题，即多态交叉和非绝热动力学．并对量子计算机时代的量子化学的发展前景进行了展望． 

Electronic structure calculations and dynamics simulations in chemical reactions: quantum chemistry at Beijing Normal University

This review is for the occasion of 120th anniversary of Beijing Normal University (BNU) and 110th anniversary of the school of chemistry at BNU．We outline the major works done by the BNU group of quantum chemistry, specifically in the field of theoretical and computational chemistry．Chemical bond theory and self-consistent field molecular orbitals are reviewed, with emphasis on pathways of thermochemical reactions, energy decomposition scheme, as well as ab initio molecular orbital calculations with pseudo-potential approximation．Multi-state intersections and related nonadiabatic effects, key issues in theoretical and computational photochemistry are described, with photo-dissociation of carbonyl compound as an example．We speculate on the future of quantum chemistry in the age of quantum computers．