Unimolecular Reactions of E-Glycolaldehyde Oxide and Its Reactions with One and Two Water Molecules  

作　　者：Yan Sun Bo Long Donald G.Truhlar 

机构地区：[1]Department of Physics,Guizhou University,Guiyang 550025,China [2]College of Materials Science and Engineering,Guizhou Minzu University,Guiyang 550025,China [3]Department of Chemistry,Chemical Theory Center,and Supercomputing Institute,University of Minnesota,Minneapolis,MN 55455-0431,USA

出　　处：《Research》2024年第1期809-824,共16页研究（英文）

基　　金：the National Natural Science Foundation of China(42120104007,41775125,and 91961123);by Guizhou Provincial Science and Technology Projects,China(CXTD[2022]001);by the Science and Technology Foundation of Guizhou Provincial Department of Education,China(no.KY[2021]014);by the U.S.Department of Energy,Office of Science,Office of Basic Energy Sciences under Award DE-SC0015997.

摘　　要：The kinetics of Criegee intermediates are important for atmospheric modeling.However,the quantitative kinetics of Criegee intermediates are still very limited,especially for those with hydroxy groups.Here,we calculate rate constants for the unimolecular reaction of E-glycolaldehyde oxide[E-hydroxyethanal oxide,E-(CH_(2)OH)CHOO],for its reactions with H_(2)O and(H_(2)O)_(2),and for the reaction of the E-(CH_(2)OH)CHOO…H_(2)O complex with H_(2)O.For the highest level of electronic structure,we use W3X-L//CCSD(T)-F12a/cc-pVDZ-F12 for the unimolecular reaction and the reaction with water and W3X-L//DF-CCSD(T)-F12b/jun-cc-pVDZ for the reaction with 2 water molecules.For the dynamics,we use a dual-level strategy that combines conventional transition state theory with the highest level of electronic structure and multistructural canonical variational transition state theory with small-curvature tunneling with a validated density functional for the electronic structure.

关 键 词：structure KINETICS MOLECULAR 

分 类 号：O62[理学—有机化学]