Non-Covalent Interactions in Quantum Chemistry and Physics. Theory and Applications PDF
Preview Non-Covalent Interactions in Quantum Chemistry and Physics. Theory and Applications
NON-COVALENT INTERACTIONS IN QUANTUM CHEMISTRY AND PHYSICS: THEORY AND APPLICATIONS NON-COVALENT INTERACTIONS IN QUANTUM CHEMISTRY AND PHYSICS: THEORY AND APPLICATIONS Editedby Alberto Otero de la Roza Gino A. DiLabio Elsevier Radarweg29,POBox211,1000AEAmsterdam,Netherlands TheBoulevard,LangfordLane,Kidlington,OxfordOX51GB,UnitedKingdom 50HampshireStreet,5thFloor,Cambridge,MA02139,UnitedStates Copyright©2017ElsevierInc.Allrightsreserved. Nopartofthispublicationmaybereproducedortransmittedinanyformorbyanymeans,electronicormechanical, includingphotocopying,recording,oranyinformationstorageandretrievalsystem,withoutpermissioninwritingfrom thepublisher.Detailsonhowtoseekpermission,furtherinformationaboutthePublisher’spermissionspoliciesandour arrangementswithorganizationssuchastheCopyrightClearanceCenterandtheCopyrightLicensingAgency,canbe foundatourwebsite:www.elsevier.com/permissions. 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LibraryofCongressCataloging-in-PublicationData AcatalogrecordforthisbookisavailablefromtheLibraryofCongress BritishLibraryCataloguing-in-PublicationData AcataloguerecordforthisbookisavailablefromtheBritishLibrary ISBN:978-0-12-809835-6 ForinformationonallElsevierpublicationsvisitourwebsiteat https://www.elsevier.com/books-and-journals Publisher:JohnFedor AcquisitionEditor:JohnFedor EditorialProjectManager:SarahWatson ProductionProjectManager:MariaBernard Designer:VictoriaPearson TypesetbyVTeX Toourcolleagues Contributors Gregory J.O. Beran Department of Chemistry, PerHyldgaard MicrotechnologyandNanoscience, UniversityofCaliforniaRiverside,Riverside,CA, MC2, Chalmers University of Technology, Göte- USA borg,Sweden Kristian Berland CentreforMaterialsScienceand Erin R. Johnson Department of Chemistry, Dal- Nanotechnology, SMN, University of Oslo, Oslo, housieUniversity,Halifax,NS,Canada Norway Christopher N. Lam CenterforNanophaseMate- Jan Gerit Brandenburg Department of Chemistry, rialsScience,OakRidgeNationalLaboratory,Oak UniversityCollegeLondon,London,UK Ridge,TN,USA Jean-LucBrédas LaboratoryforComputationaland Musen Li International Centre for Quantum and TheoreticalChemistryofAdvancedMaterials,Di- Molecular Structure, College of Sciences, Shang- vision of Physical Science and Engineering, King haiUniversity,Shanghai,China Abdullah University of Science and Technology, Bengt I. Lundqvist Department of Physics, Thuwal,SaudiArabia Chalmers University of Technology, Göteborg, Valentino R. Cooper MaterialsScienceandTech- Sweden nology Division, Oak Ridge National Laboratory, A.MartínPendás DepartamentodeQuímicaFísica OakRidge,TN,USA yAnalítica, Facultad deQuímica, Universidad de Gino A. DiLabio Department of Chemistry, The Oviedo,Oviedo,Spain University of British Columbia, Kelowna, BC, Benedetta Mennucci Department of Chemistry, Canada UniversityofPisa,Pisa,Italy MichaelJ.Ford SchoolofMathematicalandPhys- Sarah L. Price Department of Chemistry, Univer- ical Sciences, University of Technology Sydney, sityCollegeLondon,London,UK Sydney,Australia Mahesh Kumar Ravva Laboratory for Computa- E. Francisco Departamento de Química Física y tional and Theoretical Chemistry of Advanced Analítica, Facultad de Química, Universidad de Materials, Division of Physical Science and Engi- Oviedo,Oviedo,Spain neering,KingAbdullahUniversityofScienceand LarsGoerigk SchoolofChemistry,TheUniversity Technology,Thuwal,SaudiArabia ofMelbourne,Melbourne,Australia JeffreyR.Reimers InternationalCentreforQuan- Tim Gould Queensland Micro- and Nanotechnol- tumandMolecularStructure,CollegeofSciences, ogyCentre,GriffithUniversity,Nathan,Australia ShanghaiUniversity,Shanghai,China; Joshua D. Hartman Department of Chemistry, School of Mathematical and Physical Sciences, UniversityofCaliforniaRiverside,Riverside,CA, University of Technology Sydney, Sydney, Aus- USA tralia Yonaton N. Heit Department of Chemistry, Uni- Chad Risko DepartmentofChemistryandCenter versity of California Riverside, Riverside, CA, for Applied Energy Research, University of Ken- USA tucky,Lexington,KY,USA Andreas Heßelmann Lehrstuhl für Theoretische Elsebeth Schröder Microtechnology and Nano- Chemie, Universität Erlangen-Nürnberg, Erlan- science,MC2,ChalmersUniversityofTechnology, gen,Germany Göteborg,Sweden xiii xiv CONTRIBUTORS C.DavidSherrill CenterforComputationalMolec- Timo Thonhauser Department of Physics, Wake ular Science and Technology, School of Chem- ForestUniversity,Winston-Salem,NC,USA; istry and Biochemistry, and School of Computa- DepartmentofChemistry,MassachusettsInstitute tional Science and Engineering, Georgia Institute ofTechnology,Cambridge,MA,USA ofTechnology,Atlanta,GA,USA Dongya Wan International Centre for Quantum AnthonyJ.Stone UniversityChemicalLaboratory, and Molecular Structure, College of Sciences, UniversityofCambridge,Cambridge,UK ShanghaiUniversity,Shanghai,China Bobby G. Sumpter CenterforNanophaseMateri- Yangyang Wang Center for Nanophase Materi- als Science, Oak Ridge National Laboratory, Oak als Science, Oak Ridge National Laboratory, Oak Ridge,TN,USA Ridge,TN,USA Foreword In 2004, I attended a seminar by Mark is a beautifully seamless density-functional Ratner in which he delivered this memo- methodwithelectrongastheoryatitsheart. rable introduction: “Chemistry of the 20th In 2005, the first nonempirical DFT method century was about intramolecular interac- for computing pairwise interatomic disper- tions; chemistry of the 21st century will sion coefficients for atoms in molecules be about intermolecular interactions.” The (“XDM”) was introduced. XDM uses the present volume is an inspiring look at the position-dependent dipole moment of each promise of computational chemistry in the electron and its exchange hole to generate 21st century. It deals with molecular crys- the dispersion interactions. Other nonem- tals, surfaces, biological complexes, etc., all pirical DFT approaches with the power to dominated by noncovalent van der Waals sense chemical environments rapidly fol- (vdW) or dispersion interactions, the weak- lowed. est and computationally most challenging These developments were dramatic and interactions in nature. Each of the various timely. Density-functional theory was our chapters is a comprehensive review of its subject area. There are chapters on funda- prime hope for computations on very large mental physical principles, computational systems in chemistry, biology, materials and approaches rooted both in wavefunction surfacescience.Sincethemid1980s,progress theory (WFT) and density-functional the- in density functionals for intramolecular ory (DFT), visualization tools, and applica- bonding and molecular structure had revo- tions. lutionized quantum chemistry. Without the The applications range from crystal poly- inherent ability to describe noncovalent in- morph prediction, to the structures of or- teractions, however, DFT was doomed. The ganic electronic materials, to adsorption of decadefrom2000to2010markedawelcome molecules on metal surfaces. The scale of DFTresurgence. these applications was unimaginable for TheinterplaybetweenWFTandDFTwas, computational scientists even 10 or 15 years at the time, critical, and continues to be. It ago. Circa 2000, model force fields were the isWFTthatprovidesthenecessaryreference only viable approach to large-scale compu- data on which to assess developments in tations involving noncovalent interactions. DFT.Theearly“S22”and“S66”intermolecu- The deficiencies were severe. How should larWFTdatasetswereinvaluable.Thenum- the numerous required parameters be ob- ber and diversity of reference data sets con- tained? Even after obtaining them, how can changesinthechemicalenvironmentofeach tinues to grow, and now includes molecu- atombeconveyed? lar crystal data extracted from experimental The first nonempirical DFT-based strat- sublimationenthalpies. egy for computing intermolecular interac- Thechaptersinthisvolumeaddressallof tions appeared circa 2004 (“vdW-DF”). This theaboveandmore.Ithasbeenanexhilarat- xv xvi FOREWORD ing15years(orso)asthecomputationalsci- itselftothe21st-centuryfuture.Youwillfind enceofnoncovalentinteractionshasadapted anexcellentoverviewhere. AxelD.Becke DalhousieUniversity,Halifax,Canada October2016 C H A P T E R 1 Physical Basis of Intermolecular Interactions Anthony J. Stone UniversityChemicalLaboratory,UniversityofCambridge,Cambridge,UK 1.1 INTRODUCTION Noncovalent interactions occur everywhere: in interactions between molecules in gases, liquidsandsolidmaterialsofallkinds,butalsobetweenpartsoflargemoleculessuchaspro- teins.Understandingandpredictingthebehaviorofsuchsystemscallsforadetailedphysical understandingofthenatureoftheseinteractions,andtheirbehaviorasfunctionsofthesep- arationandrelativeorientationofthemolecules. While methods are available to calculate interaction energies between molecules to high accuracy, such methods are usually impracticable for applications such as simulations of large molecules or large numbers of small molecules. In many applications there is a con- flictbetweenaccuracyandcomputationalefficiency,soitisimportanttofindanappropriate compromise.Insuchcasesaccuratecalculationsareneededasabasisforderivingsimplified models. It was usual in the past to fit model parameters to empirical data, but it is difficult to obtain enough satisfactory data in this way, and it is generally better to derive the mod- elsfromabinitiocalculationsandtotestthem,andperhapsrefinethem,byreferencetothe empiricaldata.Anunderstandingofthetheoreticalbasisfortheinteractionisalsohelpfulin findingthebestformforthemodelpotentialfunction. Thischapterprovidesanoverviewofthegeneralideasunderlyingthecalculationofinter- molecular interactions. For more details the reader is referred to Ref. [1]. We deal here only withthemostcommoncase,ofclosed-shellmoleculesinnondegenerategroundstates,and we develop the concepts from a perturbation-theory viewpoint. An alternative approach is energydecompositionanalysis,whichwillbetreatedinChapter2. 1.1.1 Pairwise Additivity Whendealingwithanassemblyofseveralmolecules,itisusuallyimpracticaltotreatthe systemasawhole.Insteadweusuallystartbyassumingpairwiseadditivity:thatis,thetotal Non-covalentInteractionsinQuantumChemistryandPhysics 3 DOI:10.1016/B978-0-12-809835-6.00002-5 Copyright©2017ElsevierInc.Allrightsreserved.
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