结合DFT计算和统计学校正方法用于准确计算化合物的物理化学性质-化学 化学信息学专业论文.docxVIP

兰州大学2010硕士学位论文为0．29eV，数据的准确性有了大幅度的提高。说明LS．SVM对离子化的能校正 兰州大学2010硕士学位论文 为0．29eV，数据的准确性有了大幅度的提高。说明LS．SVM对离子化的能校正 有着显著的效果，可以推广应用到其他类型有机化合物的电离能的预测。 关键词： 量子化学， 密度泛函法，定量结构一活性／性质关系，生成焓，键的离 解能，离子化能 Ⅱ 兰州大学2010硕士学位论文Abstract 兰州大学2010硕士学位论文 Abstract Quantum chemistry is an important and useful theory for the calculation the properties of the organic compounds by solving of Schr6dinger equation．The solving of the equation often be restricted by size of the studied system and availability of the computing resources．Quantitative structure-activity／property relationship (QSAR／QSPR)is also useful method for the property calculation with the advantages of less time consuming and low demand of the computing resource．So，in this thesis，the quantum chemistry calculation was combined with the QSAR／QSPR methods．And we found that the new method we used predict the properties of the compounds more accurately and spent less time than quantum chemistry calculation． In this thesis，the following studies were carried out： Chapter l：A brief description of the principal of quantum chemistry,QSAR／QSPR, and the combined use of quantum chemistry and QSAR／QSPR methods in property calculation were introduced． Chapter 2：The enthalpy of formation of 927 small—to medium—sized organic molecules were calculated using a density functional theory B3LYP／6-3 1 l+G(d，P) method．Multi—linear regression(MLR)and local lazy regression(LLR)algorithm were then used to correction the calculation results of B3LYlP method．The root mean square error(RMSE)of the data corrected by MLR approach reduced from 1 26．6kJ／mol to 17．9kJ／m01．The corresponding errors of the LLR model decreased from 1 26．6kJ／mol to 1 6．1 kJ／m01．These calculation results indicate that the correction result using LLR to calculate enthalpy of formation is more accurate than using MLR algorithm．And this correction method can be extended to predicting other thermodynamic properties． Chapter 3：The bond dissociation energies(BDE)of 1 48 compounds w