The Contextual Analysis Of Calculation Methods Of Quantum Chemistry

The purpose of this thesis is to interpret calculation methods of quantum chemistry by contextual analysis, and provide a research approach for the philosophical researching of quantum chemical calculation. The article consists of preface, introduction and the classification and theoretical basis of calculation methods of quantum chemistry, the generalized and narrow contextual analysis of calculation methods of quantum chemistry and conclusion. Preface presents three points:the meaningfulness of contextual researching to calculation methods of quantum chemistry, the current research and the contextual analysis method.The first part introduces the three calculation methods of quantum chemistry. The theoretical basis of quantum chemistry is schrodinger equation, we get the wave function of system by solving the schrodinger equation, thus get the average value of any mechanical system, and describes the system’s state. But in practical, it is a complex and large calculation to solve the schrodinger equation, so people put forward many approximate methods, and this part mainly introduces valence bond theory method, molecular orbital theory method and density functional theory method.The second part mainly interprets valence bond theory method, molecular orbital theory method and density functional theory method by generalized contextual analysis. The three methods are analyzed in constrains of the development of quantum chemistry, and it points out that the contextual basis of the three methods is the solution of the wave function in the field of quantum mechanics, and their development presents contextual switch.The third part interprets the quantum chemistry calculation theories by narrow contextual analysis, pointes out the contextualization of ontology of quantum chemistry calculation theory, illustrates the contextualization of epistemology of quantum chemistry calculation theory, and indicates the contextualization of methodology of quantum chemistry calculation theory. The conclusion sums up the whole article, illustrates the significance of the paper and the advantage of contextual analysis method used for the study on philosophy of natural science.Article uses contextual analysis method, which is a new methodology and has been widely used now in the study of philosophy of science. This paper analyses the three main calculation methods of quantum chemistry with the contextual analysis, at the same time, the understanding of quantum chemistry calculation methods provides a good foundation for researching the philosophical problem.