高等学校化学学报2021，Vol.42Issue(7)：2123-2135,13.DOI:10.7503/cjcu20210129
PBFC-PI量子动力学方法及应用
The PBFC-PI Quantum Dynamical Method and Its Applications
摘要
Abstract
Quantum dynamics(QD)calculations of polyatomic systems are very important,however,accu-rate QD calculations for molecular system with more than six atoms remain a challenge nowadays . The process-oriented basis function customization(PBFC)-parallelized iterative(PI) method is an efficient QD method developed by Bian's group,which has been applied in accurate QD calculations of H transfer rate in malonal-dehyde,a nine-atom isomerization system. In this review,we first present an explanation on the basic idea of PBFC,which may have general importance,and then focus on the details of the PBFC-PI method,its combi-nation with other methods and the recent progresses in its applications. Using these methods,large-scale parallel calculations have been performed for three kinds of benchmark systems,featuring single H transfer, concerted double H transfer,and sequential double H transfer,respectively. These calculations are helpful for acquiring new insights into H transfer processes.关键词
量子动力学/迭代方法/隧穿分裂/丙二醛/双氢迁移Key words
Quantum dynamics/Iterative method/Tunneling splitting/Malonaldehyde/Double hydrogen transfer分类
化学化工引用本文复制引用
边文生,曹剑炜..PBFC-PI量子动力学方法及应用[J].高等学校化学学报,2021,42(7):2123-2135,13.基金项目
国家自然科学基金(批准号:21773251,21973098)和北京分子科学国家研究中心资助.This work is supported by the National Natural Science Foundation of China(Nos.21773251,21973098)and the Beijing National Laboratory for Molecular Sciences,China. （批准号:21773251,21973098）
