Introduction: Computational chemistry is a comprehensive new course which combines numerical calculation methods with computer programming in chemistry and mathematics. It uses the methods of mathematics, statistics and computer science to carry out experimental design, data and information processing, classification, analysis and prediction of chemical engineering. The content of the textbook is divided into the first and second parts. The first part focuses on the numerical calculation methods commonly used in chemistry and chemical engineering and the application of computers in chemistry, including the solution of algebraic equations and algebraic equations, interpolation and regression analysis-the fitting of experimental data and the determination of model parameters, the numerical solution of numerical integration and ordinary differential equations, the application of eigenvalues and eigenvectors, discriminant analysis and factor analysis in chemistry, the introduction of software and network resources commonly used in chemistry and chemical engineering, the introduction of optimization methods in chemistry and chemical engineering, and the introduction of computer simulation of chemical and chemical engineering processes. The second part takes the classification of chemistry as the main line, and introduces the application examples of computers in chemistry and chemical engineering. This textbook integrates the establishment of mathematical model of chemical problems, the selection of numerical calculation methods and the compilation of computer programs, aiming to enable students to master the commonly used numerical calculation methods in chemistry, understand the application of computers in chemistry and chemical engineering, and use calculation methods to solve practical problems in chemistry, thus cultivating students' innovative thinking and ability. The textbook consists of text version and CD-ROM, which is suitable for undergraduates majoring in applied chemistry, chemical engineering and technology, pharmaceutical engineering, polymer materials, metallurgical engineering, inorganic nonmetallic materials and environmental engineering. It is also suitable for chemical professionals and young teachers interested in computational chemistry.

catalogue

Chapter 1 Introduction 1

1. 1 Application of Microcomputer in Chemistry

1.2 general steps of solving problems by computer 1

1.3 computer language and source program II

1.4 Algorithm Introduction II

Brief introduction of numerical calculation error of 1.5 II

Chapter 2 Finding the Roots of Algebraic Equations 4

2. 1 Introduction 4

2.2 Evaluation of Polynomials 5

2.3 Dichotomy 9

2.4 iterative method 13

2.5 acceleration of iterative process 17

2.6 Newton method 2 1

2.7 chord cutting method 26

2.8 Polynomial Equation Finding All Roots 28

2.9 Determination of pH value and concentration of each component of polybasic weak acid buffer solution 33

Exercise 4 1

Chapter 3 Function Interpolation 43

3. 1 Introduction 43

3.2 Linear Interpolation 43

3.3 Lagrange daily three-point interpolation method 47

3.4 Lagrange Day N Point Interpolation 52

3.5 Interpolation Remainder 57

3.6 Etdin interpolation 60

Exercise 65

Chapter 4 Numerical Integration 67

4. 1 Introduction 67

4.2 Trapezoidal Orthogonal 68

4.3 Simpson Orthogonal 72

4.4 Error of quadrature formula 79

4.5 times integral of discrete point data 80

4.6 rhombic orthogonal 88

4.7 Simpson method of double integral 92

Exercise 94

Chapter V Numerical Solutions of Ordinary Differential Equations 97

5. 1 Introduction 97

5.2 Euler method and its improvement 98

5.3 Runge-Kutta Method 102

5.4 Automatic selection of integration step size 108

5.5 First order ordinary differential equation 1 10

5.6 Solutions of Higher Order Ordinary Differential Equations 1 17

Exercise 120

Chapter VI Solution of Linear Equations 122

6. 1 Introduction 122

6.2 Gaussian elimination method 123

6.3 iterative method 127

6.4 Inverse Matrix Method for Solving Linear Equations 142

6.5 Tracing solution of tridiagonal linear equations 145

6.6 Solving linear equations by matrix decomposition method 149

Exercise 162

Chapter 7 Solutions of Nonlinear Equations 164

7. 1 Introduction 164

7.2 iterative method 164

7.3 Newton ray life support method 172

7.4 steepest descent method 182

7.5 fitting of nonlinear function parameters 185

Exercise 19 1

Chapter 8 Regression Analysis 194

8. 1 Introduction 194

8.2 unary linear regression 195

8.3 Weighted Regression 209

8.4 Unary Nonlinear Regression 2 14

8.5 multiple linear regression 22 1

8.6 Data standardization 228

8.7 Standardized processing of multivariate linear regression data 230

8.8 significance test of multivariate linear regression 235

8.9 Selection of optimal regression equation 24 1

8. 10 can be transformed into the problem of multiple linear regression 243.

8. 1 1 polynomial regression 247

Exercise 253

Schedule 255

Chapter 9 Monte Carlo method 256

9. 1 Introduction 256

9.2 The basic principle of Monte Carlo method 256

9.3 MC method application example 258

9.4 Random Numbers and Pseudorandom Numbers 262

9.5 MC method for calculating integral 267

9.6 comprehensive application of MC method 275

Exercise 285

Chapter 10 multivariate statistical correction theory 286

10. 1 Matrix representation of chemical measurement data 286

10.2 multivariate linear regression correction 288

10.3 principal component regression 297

10.4 partial least squares method 306

Chapter 1 1 orthogonal test method 3 15

1 1. 1 introduction 3 15

1 1.2 Basic knowledge of orthogonal test method 3 16

1 1.3 327 Analysis of variance of orthogonal test results

1 1.4 orthogonal test considering interaction 33 1

1 1.5 mixing level 340 orthogonal test

Flexibly handle the orthogonal test results of 1 1.6. 46638.66666666666

1 1.7 Comprehensive application example of orthogonal test method 357

1 1.8 orthogonal test 36 1 calculation program