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LATTICE DYNAMICS

A.M. Stoneham

in Theory of Defects in Solids: Electronic Structure of Defects in Insulators and Semiconductors

Published in print:
2001
Published Online:
September 2007
ISBN:
9780198507802
eISBN:
9780191709920
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/acprof:oso/9780198507802.003.0003
Subject:
Physics, Condensed Matter Physics / Materials

This chapter examines the key approximations in crystal lattice dynamics in a way that is particularly helpful for defect studies. It discusses the Born-Oppenheimer approximation, the adiabatic ... More


Lewis’ “cubical atom” model. Molecular orbital calculations on the one-electron molecule H 2 + and the two-electron molecule H2

Arne Haaland

in Molecules and Models: The molecular structures of main group element compounds

Published in print:
2008
Published Online:
May 2008
ISBN:
9780199235353
eISBN:
9780191715594
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/acprof:oso/9780199235353.003.0007
Subject:
Physics, Condensed Matter Physics / Materials

This chapter reviews G. N. Lewis' seminal paper of 1916 that introduced the concept of the electron-pair bond. The potential energy curves for the two lowest electronic states of the hydrogen ... More


π-electron theories of conjugated polymers

William Barford

in Electronic and Optical Properties of Conjugated Polymers

Published in print:
2013
Published Online:
May 2013
ISBN:
9780199677467
eISBN:
9780191757402
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/acprof:oso/9780199677467.003.0002
Subject:
Physics, Condensed Matter Physics / Materials

Semi-empirical π‐electron theories of conjugated polymers are introduced, starting from the fundamentals of the Born-Oppenheimer approximation and sp-hybridization. The models described include the ... More


Hamiltonians and solution techniques

Sandip Tiwari

in Semiconductor Physics: Principles, Theory and Nanoscale

Published in print:
2020
Published Online:
November 2020
ISBN:
9780198759867
eISBN:
9780191820830
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/oso/9780198759867.003.0001
Subject:
Physics, Condensed Matter Physics / Materials

Chapter 1 introduces several of the common principles, techniques and approximations that will be employed throughout the text. Classically, the Hamiltonian is the sum of kinetic energy and potential ... More


The Schrödinger Equation in the Presence of Fields

Stephan P. A. Sauer

in Molecular Electromagnetism: A Computational Chemistry Approach

Published in print:
2011
Published Online:
December 2013
ISBN:
9780199575398
eISBN:
9780191775109
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/acprof:oso/9780199575398.003.0002
Subject:
Physics, Atomic, Laser, and Optical Physics

This chapter derives the Hamiltonian for the electronic Schrödinger equation of a molecule in the presence of external and internal static electric or magnetic fields. It starts off with the ... More


Nuclear motion

Carsten A. Ullrich

in Time-Dependent Density-Functional Theory: Concepts and Applications

Published in print:
2011
Published Online:
December 2013
ISBN:
9780199563029
eISBN:
9780191775130
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/acprof:oso/9780199563029.003.0017
Subject:
Physics, Condensed Matter Physics / Materials

This chapter focuses on the coupling of electron dynamics and nuclear motion. In principle, electronic and nuclear degrees of freedom both have to be treated quantum mechanically and on an equal ... More


Introduction

Niels E. Henriksen and Flemming Y. Hansen

in Theories of Molecular Reaction Dynamics: The Microscopic Foundation of Chemical Kinetics

Published in print:
2008
Published Online:
January 2010
ISBN:
9780199203864
eISBN:
9780191708251
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/acprof:oso/9780199203864.003.0001
Subject:
Physics, Condensed Matter Physics / Materials

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 ... More


Molecules

Efstratios Manousakis

in Practical Quantum Mechanics: Modern Tools and Applications

Published in print:
2015
Published Online:
December 2015
ISBN:
9780198749349
eISBN:
9780191813474
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/acprof:oso/9780198749349.003.0027
Subject:
Physics, Atomic, Laser, and Optical Physics

This chapter discusses some elementary molecular physics. Its goal is to understand the reason why neutral atoms form aggregates, that is, molecules, solids, and the matter which we see around us. ... More


The Spin–Boson Model

Abraham Nitzan

in Chemical Dynamics in Condensed Phases: Relaxation, Transfer and Reactions in Condensed Molecular Systems

Published in print:
2006
Published Online:
November 2020
ISBN:
9780198529798
eISBN:
9780191916649
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/oso/9780198529798.003.0018
Subject:
Chemistry, Physical Chemistry

In a generic quantum mechanical description of a molecule interacting with its thermal environment, the molecule is represented as a few level system (in the simplest description just two, for ... More


Quantum theory of electron-transfer reactions

Wolfgang Schmickler

in Interfacial Electrochemistry

Published in print:
1996
Published Online:
November 2020
ISBN:
9780195089325
eISBN:
9780197560563
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/oso/9780195089325.003.0026
Subject:
Chemistry, Physical Chemistry

The theory of electron-transfer reactions presented in Chapter 6 was mainly based on classical statistical mechanics. While this treatment is reasonable for the reorganization of the outer sphere, ... More


Introduction

Niels Engholm Henriksen and Flemming Yssing Hansen

in Theories of Molecular Reaction Dynamics: The Microscopic Foundation of Chemical Kinetics

Published in print:
2018
Published Online:
November 2018
ISBN:
9780198805014
eISBN:
9780191843129
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/oso/9780198805014.003.0001
Subject:
Physics, Atomic, Laser, and Optical Physics

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 ... More


Introduction to statistical thermodynamics of gases

Boris S. Bokstein, Mikhail I. Mendelev, and David J. Srolovitz

in Thermodynamics and Kinetics in Materials Science: A Short Course

Published in print:
2005
Published Online:
November 2020
ISBN:
9780198528036
eISBN:
9780191916632
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/oso/9780198528036.003.0014
Subject:
Chemistry, Thermochemistry and Chemical Thermodynamics

As we discussed earlier in this book, thermodynamics provides very general relations between the properties of a system. On the other hand, thermodynamics is unable to ... More


Steady-State Enzyme Kinetics at High Pressure

Dexter B. Northrop

in High Pressure Effects in Molecular Biophysics and Enzymology

Published in print:
1996
Published Online:
November 2020
ISBN:
9780195097221
eISBN:
9780197560839
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/oso/9780195097221.003.0018
Subject:
Chemistry, Organic Chemistry

Pressure effects on enzyme-catalyzed reactions were traditionally interpreted within a simplistic kinetic mechanism in which the transition state presented the highest energy barrier, and the ... More


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