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Theories of Molecular Reaction DynamicsThe Microscopic Foundation of Chemical Kinetics$
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Niels E. Henriksen and Flemming Y. Hansen

Print publication date: 2008

Print ISBN-13: 9780199203864

Published to Oxford Scholarship Online: January 2010

DOI: 10.1093/acprof:oso/9780199203864.001.0001

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Introduction

Introduction

Chapter:
(p.1) 1 Introduction
Source:
Theories of Molecular Reaction Dynamics
Author(s):

Niels E. Henriksen

Flemming Y. Hansen

Publisher:
Oxford University Press
DOI:10.1093/acprof:oso/9780199203864.003.0001

This introductory chapter considers first the relation between molecular reaction dynamics and the major branches of physical chemistry. The concept of elementary chemical reactions at the quantized state-to-state level is discussed. The theoretical description of these reactions based on the time-dependent Schrödinger equation and the Born-Oppenheimer approximation is introduced and the resulting time-dependent Schrödinger equation describing the nuclear dynamics is discussed. The chapter concludes with a brief discussion of matter at thermal equilibrium, focusing at the Boltzmann distribution. Thus, the Boltzmann distribution for vibrational, rotational, and translational degrees of freedom is discussed and illustrated.

Keywords:   elementary reactions, state-to-state dynamics, Born-Oppenheimer approximation, time-dependent Schrödinger equation, Boltzmann distribution

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