When can a Computer Simulation act as Substitute for an Experiment? A Case-Study from Chemisty

Johannes Kästner and Eckhart Arnold

Table of Contents

1 Introduction

3 Case Study: Simulation of H-2-Formation in Outer Space

3.1 Introductory Remarks on Simulations in Chemistry

3.2 The Role of Quantum Mechanics as Comprehensive Background Theory

3.3 The Motivation for Simulating the H-2-Formation in Outer Space

3.4 Modeling Techniques and their Credentials

3.4.1 Abstractions

3.4.2 Modeling Techniques

3.4.3 Validation

3.5 Experiment-likeness

4 Summary and Conclusions

Bibliography

3.4 Modeling Techniques and their Credentials

Having seen what motivates the use for a computer simulation in outer space, we now describe in more detail, the abstractions that this computer simulation relies on and the modeling techniques it makes use of and how both of these are justified.