97
Chapter 15. Application 4 Monte Carlo Simulations of Cluster Growth 15.1 Overview Some types of cluster growth are governed by diffusion. This is particularly true for systems in which the concentration of particles is low so that they must diffuse som
58
Chapter 10. Review of Chemical Kinetics 10.1 Introduction Chemical kinetics is the study of the rate at which chemical reactions occur. The equations governing chemical kinetics are first-order ordinary differential equations. In this chapter, the basi
51
Chapter 9. More Fortran Elements: Arrays 9.1 Introduction In computer programming, it is often useful to be able to work with structures that involve r ordered sets of numbers. For example, a program might be written to manipulate a vector A . Since a
67
Chapter 11. More Fortran Elements: Functions and Subroutines 11.1 Overview In many situations, it is useful to write portable Fortran code so that a particular algorithm may be used in more than one program. It also is helpful when programming a comple
76
Chapter 12. Application 3 Chemical Kinetics Simulations 12.1 Overview The simulation of chemical kinetics equations using a computer will be carried out in Assignment 3. In this chapter, the numerical methods for solving the rate equations on a compute
91
Chapter 14. More Fortran Elements: Random Number Generators 14.1 Overview In Chapter 6, the difference between chaotic and random sequences was discussed. A chaotic sequence is produced from deterministic equations. There is structure in a chaotic sequ
84
Chapter 13. Diffusion 13.1 Introduction Diffusion is the physical process of matter spreading from a region of higher concentration to a region of lower concentration. Examples include the spreading of cream in a cup of coffee and the deflation of a he
47
Chapter 8. Application 2 Modeling Molecular Dissociation with Nonlinear Maps 8.1 Overview In this chapter, a nonlinear map will be developed and applied to study the dissociation of a van der Waals complex interacting with a pulsed laser. Van der Waals
42
Chapter 7. More Fortran Elements: Conditional Statements 7.1 Conditional Statements: Fortran IF Structures Sometimes in a Fortran program it is necessary to include code that allows a decision to be made that is conditional upon a particular criterion.
5
Chapter 2. Basic Elements of Fortran
2.1 Program Layout
There are four main sections to a simple Fortran program, as shown in Figure 2.1: the
program name, variable declarations, the main body of the program, and the end of the program.
Note that blank
Chapter 1. Introduction
1.1 Computer Programming
Computer programming involves writing a series of specific instructions to carry out a
particular task. For example, a computer program might be written to solve a differential equation
or calculate a payro
13
Chapter 3. Introduction to Molecular Vibrations 3.1 Overview In this class, we will apply the techniques of Fortran programming to investigate specific applications in chemistry. Our first application will be to simulate the vibrational motion of a che
18
18 Chapter 4. More Fortran Elements: DO Loops and Input/Output 4.1 Iteration: Fortran DO Loops One of the easiest ways to repeat a calculation or series of steps multiple times in a Fortran program is to use a construction called a DO loop. The basic s
28
Chapter 6. Introduction to Nonlinear Maps
6.1 Overview
In the study of dynamical systems, a map is an algorithm or set of rules that is employed to
convert one set of numbers into another set. This process can be iterated indefinitely. For example,
a o
23
Chapter 5. Application 1 Simulating Molecular Vibrations 5.1 Overview In this chapter, a numerical algorithm will be developed for solving Newtons equations of motion. The steps required to produce a Fortran program to simulate molecular vibrations usi