Chemical Modelling: Applications and Theory, Volume 10

238 Pages·2013·26.644 MB·English

by  Michael Springborg, Jan-Ole Joswig, Ingolf Warnke, Andreas Kohn, Rex Skodje, Luis Guilherme de Carvalho Rego, Mathias Rapacioli, Helio Anderson Duarte, Sergei Yurchenko

Chemical Modelling
Applications and Theory
Volume 10
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A Specialist Periodical Report
Chemical Modelling
Applications and Theory
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8 A Review of Recent Literature
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oi: Editors
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g | J-O Joswig, Technische Universita¨t, Dresden, Germany
or M. Springborg, University of Saarland, Saarbru¨cken, Germany
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http://p AHuetithoorrsAvelino de Abreu, Universidade Federal de Minas Gerais,
n Belo Horizonte-MG, Brazil
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13 Victor S. Batista, Yale University, Connecticut, USA
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er 2 Jason Bedford, Yale University, Connecticut, USA
ob He´lio Anderson Duarte, Universidade Federal de Minas Gerais, Belo
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O Horizonte-MG, Brazil
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. n 3 Guilherme Ferreira de Lima, Universidade Federal de Minas Gerais,
d o Belo Horizonte-MG, Brazil
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h Diego A. Ho, Universidade Federal de Santa Catarina, Brazil
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bli Andreas Ko¨hn, Johannes Gutenberg-Universitat Mainz, Germany
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Mathias Rapacioli, Universite´Paul Sabatier, Toulouse, France
Luis G. C. Rego, Universidade Federal de Santa Catarina, Brazil
Rex T. Skodje, University of Colorado, Boulder, USA
Ingolf Warnke, Yale University, Connecticut, USA
Dequan Xiao, Yale University, Connecticut, USA
Sergei N. Yurchenko, University College London, London, UK
View Online
Ifyoubuythistitleonstandingorder,youwillbegivenFREEaccess
to the chapters online. Please contact [email protected] with proof of
purchase to arrange access to be set up.
Thank you.
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8 ISBN: 978-1-84973-586-5
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0 DOI: 10.1039/9781849737241
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doi: A catalogue record for this book is available from the British Library
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c. & The Royal Society of Chemistry 2014
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p://p All rights reserved
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n Apart from fair dealing for the purposes of research or private study for
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ob Copyrightand RelatedRightsRegulations2003,thispublicationmaynotbe
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. n 3 priorpermission inwriting ofThe RoyalSocietyofChemistry, orinthecase
d o of reproduction in accordance with the terms of the licences issued by the
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the UK. Enquiries concerning reproduction outside the terms stated here
shouldbesenttoTheRoyalSocietyofChemistryattheaddressprintedonthis
page.
Published by The Royal Society of Chemistry,
Thomas Graham House, Science Park, Milton Road,
Cambridge CB4 0WF, UK
Registered Charity Number 207890
For further information see our web site at www.rsc.org
Preface
Michael Springborga and Jan-Ole Joswigb
DOI: 10.1039/9781849737241-FP005
This is the 10th volume of the Specialist Periodical Reports on Chemical
Modelling: Applications and Theory, another anniversary to be celebrated.
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0 Asyouwillnotice,thisvolumehasanenlargededitorialteam:we,Michael
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1- SpringborgandJan-OleJoswig,arenoweditingwithjointforcesandhope
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2 to keep you, the reader, interested in the reviews from various areas of
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7 chemical modelling. As in the past years, we continue the annually
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8 appearance of the series.
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7 The author list of the present issue brings together scientists from two
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39/ continents, namely Europe and America. You will find two contributions
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0.1 each from Brazil and the United States, and one contribution each from
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oi: Germany, France, and the United Kingdom. We hope to show with the
g | d distribution of authors that SPR Chemical Modelling is a truly global
or project.
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s.rs Volume 10 presentsa composition of methodological reports on the one
ub side and more applied theoretical works on the other side. Some of them
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p:// even combine these two directions. We start with a review on inverse
htt molecular design, a global-optimization approach for the discovery of new
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o materials. On the other hand, we find reviews that deal with modelling the
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01 small scale, as, e.g., electron correlation and quantum dynamics. Besides
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er these issues, the present volume contains papers on modelling reactive
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cto intermediates, polycyclic hydrocarbons, sulphide minerals, and dipole
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. n 3 Weverymuchhopethatwewereabletocollectinterestingandsignificant
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d topics that now are united in the present volume. Forthcoming issues of
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blis SPR Chemical Modelling are planned already, and we will be grateful for
Pu helpful suggestions with respect to authors or subjects. For now, we wish
you enjoyment with Volume 10.
aPhysicalandTheoreticalChemistry,UniversityofSaarland,66123,Saarbru¨ckenGermany.
E-mail:[email protected]
bPhysikalischeChemie,TechnischeUniversita¨tDresden,D-01062DresdenGermany.
E-mail:[email protected]
Chem. Modell., 2013, 10, v–v | v
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CONTENTS
Cover
Theicosahedral‘goldenfullerene’
WAu reproducedbypermissionof
12
PekkaPyykko¨,ChemistryDepartment,
7 UniversityofHelsinki,Finland.
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0 Inverse molecular design for materials discovery 1
. on 3 Dequan Xiao, Ingolf Warnke, Jason Bedford and Victor S. Batista
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he 1 Introduction 1
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4 Conclusions 27
References 28
Complete basis set results in electron correlation methods using F12 32
theory
Andreas Ko¨hn
1 Scope of F12 theory 32
2 Electron-electron cusp conditions 33
3 Main elements of F12 theory 36
4 Applications of F12 theory 52
5 Current frontiers in F12 theory 57
6 Final remarks 59
References 60
Chem. Modell., 2013, 10, vii–ix | vii
(cid:2)c TheRoyalSocietyofChemistry2014
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Reactive intermediates with large amplitude degrees of freedom 64
Rex T. Skodje
1. Introduction 64
2. Pre-reactive and post-reactive van der Waals molecules 65
3. Torsional motion in complexes and transition states 82
4. Conclusion 98
Acknowledgements 99
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8 Modelling electron quantum dynamics in large molecular systems 102
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2 Electronic description 129
3 Properties of isolated molecules 133
4 Growth of PAH 135
5 Reactivity and chemical role of PAH 136
6 PAH clusters 138
7 PAH complexes 143
8 Conclusion 145
References 146
Surface reactivity of the sulfide minerals 153
Guilherme Ferreira de Lima, Heitor Avelino de Abreu and
He´lio Anderson Duarte
1 Mineral sulfides 153
2 Computational approach 157
viii | Chem. Modell., 2013, 10, vii–ix
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3 Acid mine drainage 163
4 Chalcopyrite leaching 170
5 Final remarks 177
Acknowledgments 178
References 178
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1- Electric dipole moments of small polyatomic molecules from 183
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49 Sergei N. Yurchenko
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sc. 7 ab initio methods 223
bs.r Acknowledgment 223
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