文献类型：专利

英文题名：Method for searching transition state of chemical reaction, involves optimizing structure calculation, using Vienna ab-initio simulation package (VASP) software

作者：HUANG J;CAO X;HU P

机构：[1]UNIV EAST CHINA SCI & TECHNOLOGY

申请号：CN104765918-A

申请日：2015-03-31

公开日：2015-07-08

语种：英文

收录：DERWENT

摘要：NOVELTY - The method involves using Materials studio software to compute a structure data file and intermediate reaction. The structure calculation is optimized to minimize reaction energy of intermediate reactants, using VASP software. A chemistry reaction transition initial structure model is obtained, and atom percentage coordinate and cell parameter information of initial transition structure are derived. Cell parameter information of original transition structure is obtained. A new transition state initial structure is obtained by processing cell parameter information. USE - Method for searching transition state of chemical reaction. ADVANTAGE - Experiment cost is saved. The result is calculated with accuracy and relative error is small. The purchasing of experiment equipment is avoided.