Advances in Quantum Methods and Applications in Chemistry, Physics, and Biology

384 Pages·2013·6.82 MB·English

by  Brian Sutcliffe, R. Guy Woolley (auth.), Matti Hotokka, Erkki J. Brändas, Jean Maruani, Gerardo Delgado-Barrio (eds.)

Advances in Quantum Methods and Applications in
Chemistry, Physics, and Biology
Progress in Theoretical Chemistry and Physics
VOLUME27
HonoraryEditors:
SirHaroldW.Kroto(FloridaStateUniversity,Tallahassee,FL,U.S.A.)
PrYvesChauvin(InstitutFrançaisduPétrole,Tours,France)
Editors-in-Chief:
J.Maruani(formerlyLaboratoiredeChimiePhysique,Paris,France)
S.Wilson(formerlyRutherfordAppletonLaboratory,Oxfordshire,U.K.)
EditorialBoard:
E.Brändas(UniversityofUppsala,Uppsala,Sweden)
L.Cederbaum(Physikalisch-ChemischesInstitut,Heidelberg,Germany)
G.Delgado-Barrio(InstitutodeMatemáticasyFísicaFundamental,Madrid,Spain)
E.K.U.Gross(FreieUniversität,Berlin,Germany)
K.Hirao(UniversityofTokyo,Tokyo,Japan)
E.Kryachko(BogolyubovInstituteforTheoreticalPhysics,Kiev,Ukraine)
R.Lefebvre(UniversitéPierre-et-Marie-Curie,Paris,France)
R.Levine(HebrewUniversityofJerusalem,Jerusalem,Israel)
K.Lindenberg(UniversityofCaliforniaatSanDiego,SanDiego,CA,U.S.A.)
A.Lund(UniversityofLinköping,Linköping,Sweden)
R.McWeeny(UniversitàdiPisa,Pisa,Italy)
M.A.C.Nascimento(InstitutodeQuímica,RiodeJaneiro,Brazil)
P.Piecuch(MichiganStateUniversity,EastLansing,MI,U.S.A.)
M.Quack(ETHZürich,Zürich,Switzerland)
S.D.Schwartz(YeshivaUniversity,Bronx,NY,U.S.A.)
A.Wang(UniversityofBritishColumbia,Vancouver,BC,Canada)
FormerEditorsandEditorialBoardMembers:
I.Prigogine(†) W.F.vanGunsteren(*)
J.Rychlewski(†) H.Hubacˇ(*)
Y.G.Smeyers(†) M.P.Levy(*)
R.Daudel(†) G.L.Malli(*)
M.Mateev(†) P.G.Mezey(*)
W.N.Lipscomb(†) N.Rahman(*)
H.Ågren(*) S.Suhai(*)
V.Aquilanti(*) O.Tapia(*)
D.Avnir(*) P.R.Taylor(*)
J.Cioslowski(*) R.G.Woolley(*)
†:deceased;*:endofterm
Thetitlespublishedinthisseriescanbefoundonthewebsite:
http://www.springer.com/series/6464?detailsPage=titles
Matti Hotokka (cid:2) Erkki J. Brändas (cid:2) Jean Maruani (cid:2)
Gerardo Delgado-Barrio
Editors
Advances in
Quantum Methods
and Applications in
Chemistry, Physics,
and Biology
Editors
MattiHotokka JeanMaruani
DepartmentofPhysicalChemistry LaboratoiredeChimiePhysique
ÅboAkademiUniversity UPMC&CNRS
Turku,Finland Paris,France
ErkkiJ.Brändas
DepartmentofChemistry,Ångström GerardoDelgado-Barrio
Laboratory,TheoreticalChemistry InstitutodeFísicaFundamental
UppsalaUniversity CSIC
Uppsala,Sweden Madrid,Spain
ISSN1567-7354 ProgressinTheoreticalChemistryandPhysics
ISBN978-3-319-01528-6 ISBN978-3-319-01529-3(eBook)
DOI10.1007/978-3-319-01529-3
SpringerChamHeidelbergNewYorkDordrechtLondon
LibraryofCongressControlNumber:2013950105
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PTCP Aim and Scope
ProgressinTheoreticalChemistryand Physics
A series reporting advances in theoretical molecular and material sciences, including
theoretical,mathematicalandcomputationalchemistry,physicalchemistryandchemical
physicsandbiophysics.
Aimand Scope
Scienceprogressesbyasymbioticinteractionbetweentheoryandexperiment:the-
oryisusedtointerpretexperimentalresultsandmaysuggestnewexperiments;ex-
periment helps to test theoretical predictions and may lead to improved theories.
Theoretical Chemistry (including Physical Chemistry and Chemical Physics) pro-
videstheconceptualandtechnicalbackgroundandapparatusfortherationalisation
of phenomena in the chemical sciences. It is, therefore, a wide ranging subject,
reflecting the diversity of molecular and related species and processes arising in
chemicalsystems.ThebookseriesProgressinTheoreticalChemistryandPhysics
aimstoreportadvancesinmethodsandapplicationsinthisextendeddomain.Itwill
comprisemonographsaswellascollectionsofpapersonparticularthemes,which
mayarisefromproceedingsofsymposiaorinvitedpapersonspecifictopicsaswell
asfrominitiativesfromauthorsortranslations.
Thebasictheoriesofphysics—classicalmechanicsandelectromagnetism,rela-
tivitytheory,quantummechanics,statisticalmechanics,quantumelectrodynamics—
support the theoretical apparatus which is used in molecular sciences. Quantum
mechanics plays a particular role in theoretical chemistry, providing the basis for
the valence theories, which allow to interpret the structure of molecules, and for
thespectroscopicmodels,employedinthedeterminationofstructuralinformation
fromspectralpatterns.Indeed,QuantumChemistryoftenappearssynonymouswith
Theoretical Chemistry; it will, therefore, constitute a major part of this book se-
ries. However, the scope of the series will also include other areas of theoretical
chemistry,suchasmathematicalchemistry(whichinvolvestheuseofalgebraand
topologyintheanalysisofmolecularstructuresandreactions);molecularmechan-
ics, molecular dynamics and chemical thermodynamics, which play an important
v
vi PTCPAimandScope
role in rationalizing the geometric and electronic structures of molecular assem-
bliesandpolymers,clustersandcrystals;surface,interface,solventandsolidstate
effects;excited-statedynamics,reactivecollisions,andchemicalreactions.
Recent decades have seen the emergence of a novel approach to scientific re-
search,basedontheexploitationoffastelectronicdigitalcomputers.Computation
providesamethodofinvestigationwhichtranscendsthetraditionaldivisionbetween
theoryandexperiment.Computer-assistedsimulationanddesignmayaffordasolu-
tiontocomplexproblemswhichwouldotherwisebeintractabletotheoreticalanaly-
sis,andmayalsoprovideaviablealternativetodifficultorcostlylaboratoryexperi-
ments.ThoughstemmingfromTheoreticalChemistry,ComputationalChemistryis
afieldofresearchinitsownright,whichcanhelptotesttheoreticalpredictionsand
mayalsosuggestimprovedtheories.
The field of theoretical molecular sciences ranges from fundamental physical
questions relevant to the molecular concept, through the statics and dynamics of
isolatedmolecules,aggregatesandmaterials,molecularpropertiesandinteractions,
totheroleofmoleculesinthebiologicalsciences.Therefore,itinvolvesthephysi-
calbasisforgeometricandelectronicstructure,statesofaggregation,physicaland
chemicaltransformations,thermodynamicandkineticproperties,aswellasunusual
propertiessuchasextremeflexibilityorstrongrelativisticorquantum-fieldeffects,
extreme conditions such as intense radiation fields or interaction with the contin-
uum,andthespecificityofbiochemicalreactions.
TheoreticalChemistry has an appliedbranch(a part of molecularengineering),
which involves the investigation of structure-property relationships aiming at the
design,synthesisandapplicationofmoleculesandmaterialsendowedwithspecific
functions, now in demand in such areas as molecular electronics, drug design or
genetic engineering. Relevant properties include conductivity (normal, semi- and
super-), magnetism (ferro- and ferri-), optoelectronic effects (involving nonlinear
response), photochromism and photoreactivity, radiation and thermal resistance,
molecular recognition and information processing, biological and pharmaceutical
activities,as well as properties favouring self-assembling mechanisms and combi-
nationpropertiesneededinmultifunctionalsystems.
ProgressinTheoreticalChemistryandPhysicsismadeatdifferentratesinthese
variousresearchfields.Theaimofthisbookseriesistoprovidetimelyandin-depth
coverageofselectedtopicsandbroad-rangingyetdetailedanalysisofcontemporary
theoriesandtheirapplications.Theserieswillbeofprimaryinteresttothosewhose
research is directly concerned with the development and application of theoretical
approachesinthechemicalsciences.Itwillprovideup-to-datereportsontheoretical
methodsforthechemist,thermodynamicianorspectroscopist,theatomic,molecular
orclusterphysicist,andthebiochemistormolecularbiologistwhowishtoemploy
techniquesdevelopedin theoretical,mathematicaland computationalchemistryin
their research programs. It is also intended to provide the graduate student with
a readily accessible documentation on various branches of theoretical chemistry,
physicalchemistryandchemicalphysics.
Preface
Thisvolumecollects20selectedpapersfromthescientificcontributionspresented
attheSeventeenthInternationalWorkshoponQuantumSystemsinChemistryand
Physics(andBiology),QSCP-XVII,whichwasorganizedbyProf.MattiHotokka
atÅboAkademiUniversity,Turku,Finland,fromAugust19to25,2012.Over120
scientistsfrom27countriesattendedthismeeting.ParticipantsoftheQSCP-XVII
workshopdiscussedthestateoftheart,newtrends,andfutureevolutionofmethods
inmolecularquantummechanics,aswellastheirapplicationstoawidevarietyof
problemsinchemistry,physics,andbiology.
Thelargeattendanceattainedinthisconferencewasparticularlygratifying.Itis
therenownedinterdisciplinarycharacterandfriendlyatmosphereofQSCPmeetings
thatmakesthemsosuccessfuldiscussionforums.
Turku is located in the southwestern part of Finland. It was the capital city of
the country as well as its religious and cultural center throughout the Swedish pe-
riod. Christina, Queen of Sweden, founded the Åbo Akademi University in Turku
in 1630. When Finland became a Grand Duchy under Alexander I, Czar of Rus-
sia,in1809,theformerUniversitywastransferredtothenewcapital,Helsinki,and
eventuallybecametheUniversityofHelsinki.
The present-day Åbo Akademi University was founded in 1918, shortly after
Finland became independent from Russia. Some of the buildings of the old Åbo
AkademiUniversity,suchastheCeremonialHall,arestillusedbytheUniversity.
Today, Turku is the seat of the Archbishop of Finland and an active cultural and
industrial city endowed with numerous museums, art galleries and historical sites,
aswellasanimportantseaport.
DetailsoftheTurkumeeting,includingthescientificprogram,canbefoundon
thewebsite:http://www.qscp17.fi.Altogether,therewere19morningandafternoon
sessions, where 56 plenary talks were given, and one evening poster session, with
21 flash presentations for a total of 55 posters displayed. We are grateful to all
participants for making the QSCP-XVII workshop such a stimulating experience
andgreatsuccess.
QSCP-XVIIfollowedthetraditionsestablishedatpreviousworkshops:
QSCP-I,organizedbyRoyMcWeenyin1996atSanMiniato(Pisa,Italy);
vii
viii Preface
QSCP-II,byStephenWilsonin1997atOxford(England);
QSCP-III,byAlfonsoHernandez-Lagunain1998atGranada(Spain);
QSCP-IV,byJeanMaruaniin1999atMarly-le-Roi(Paris,France);
QSCP-V,byErkkiBrändasin2000atUppsala(Sweden);
QSCP-VI,byAliaTadjerin2001atSofia(Bulgaria);
QSCP-VII,byIvanHubacin2002nearBratislava(Slovakia);
QSCP-VIII,byAristidesMavridisin2003atSpetses(Athens,Greece);
QSCP-IX,byJean-PierreJulienin2004atLesHouches(Grenoble,France);
QSCP-X,bySouadLahmarin2005atCarthage(Tunisia);
QSCP-XI,byOlegVasyutinskiiin2006atPushkin(StPetersburg,Russia);
QSCP-XII,byStephenWilsonin2007nearWindsor(London,England);
QSCP-XIII,byPiotrPiecuchin2008atEastLansing(Michigan,USA);
QSCP-XIV,byGerardoDelgado-Barrioin2009atElEscorial(Madrid,Spain);
QSCP-XV,byPhilipHogganin2010atCambridge(England);
QSCP-XVI,byKiyoshiNishikawain2011atKanazawa(Japan).
ThelecturespresentedatQSCP-XVIIweregroupedintonineareasinthefieldof
QuantumSystemsinChemistry,Physics,andBiology,rangingfromConceptsand
MethodsinQuantumChemistryandPhysicsthroughMolecularStructureandDy-
namics,ReactiveCollisions,andChemicalReactions,toComputationalChemistry,
Physics,andBiology.
The width and depth of the topics discussed at QSCP-XVII are reflected in the
contents of this volume of proceedings in the book series Progress in Theoretical
ChemistryandPhysics,whichincludesfoursections:
I. FundamentalTheory(4papers);
II. MolecularStructure,PropertiesandProcesses(5papers);
III. ClustersandCondensedMatter(9papers);
IV. StructureandProcessesinBiosystems(2papers).
Inadditiontothescientificprogram,theworkshophaditsusualshareofcultural
events.Therewasanentertainingconcertbyatubaorchestraonthepremises.The
CityofTurkuhostedareceptiononthemuseumsailshipSuomenJoutsen,andone
afternoon was devoted to a visit to the archipelago on board of the old-fashioned
steamship Ukkopekka. The award ceremony of the CMOA Prize and Medal took
placeinthehistoricalCeremonialHalloftheoldÅboAkademiUniversity.
TheCMOAPrizewassharedbetweentwoselectednominees:MarcusLundberg
(Uppsala,Sweden)andAdamWasserman(Purdue,USA).TheCMOAMedalwas
awardedtoPr.MartinQuack(ETH,Switzerland).Followinganestablishedcustom
atQSCPmeetings,thevenueofthenext(XVIIIth)workshopwasdisclosedatthe
endofthebanquet:Paraty(RiodeJaneiro),Brazil,inDecember2013.
We are pleased to acknowledge the generous support given to the QSCP-XVII
conference by the Federation of Finnish Learned Societies, the Svenska Tekniska
Vetenskaps-AkademieniFinland,theCityofTurku,theÅboAkademiUniversity,
theWalkicompany,andTurkuSciencePark.Wearemostgratefultothemembers
of the Local Organizing Committee (LOC) for their work and dedication, which
made the stay and work of the participants both pleasant and fruitful. Finally, we
Preface ix
would like to thank the members of the International Scientific Committee (ISC)
andHonoraryCommittee(HC)fortheirinvaluableexpertiseandadvice.
Wehopethereaderswillfindasmuchinterestinconsultingtheseproceedingsas
theparticipantsinattendingthemeeting.
Turku,Finland MattiHotokka
Uppsala,Sweden ErkkiJ.Brändas
Paris,France JeanMaruani
Madrid,Spain GerardoDelgado-Barrio