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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
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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 ord
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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 progr
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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 on
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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 numeri
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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 determ
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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 spreadin
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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
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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 b
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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 th
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 writte
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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 applicat
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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
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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
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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 concentr