Advances in chemical physics. Volume 163 PDF
Preview Advances in chemical physics. Volume 163
ADVANCESINCHEMICALPHYSICS VOLUME163 ADVANCES IN CHEMICAL PHYSICS VOLUME163 Editedby K.BirgittaWhaley UniversityofCalifornia, BerkeleyPalatine,UnitedStates Thiseditionfirstpublished2018 ©2018JohnWiley&Sons,Inc. Allrightsreserved.Nopartofthispublicationmaybereproduced,storedinaretrievalsystem,or transmitted,inanyformorbyanymeans,electronic,mechanical,photocopying,recordingor otherwise,exceptaspermittedbylaw.Adviceonhowtoobtainpermissiontoreusematerialfrom thistitleisavailableathttp://www.wiley.com/go/permissions. TherightofK.BirgittaWhaleytobeidentifiedastheeditorofthisworkhasbeenassertedin accordancewithlaw. RegisteredOffice JohnWiley&Sons,Inc.,111RiverStreet,Hoboken,NJ07030,USA EditorialOffice 111RiverStreet,Hoboken,NJ07030,USA Fordetailsofourglobaleditorialoffices,customerservices,andmoreinformationaboutWiley productsvisitusatwww.wiley.com. 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Setin11/13pt,TimesLTStdbySPiGlobal,Chennai,India PrintedintheUnitedStatesofAmerica 10 9 8 7 6 5 4 3 2 1 EDITORIAL BOARD Kurt Binder, Condensed Matter Theory Group, Institut Für Physik, Johannes Gutenberg-Universität,Mainz,Germany WilliamT.Coffey,DepartmentofElectronicandElectricalEngineering,Print- ingHouse,TrinityCollege,Dublin,Ireland KarlF.Freed,DepartmentofChemistry,JamesFranckInstitute,Universityof Chicago,Chicago,IL,USA Daan Frenkel, Department of Chemistry, Trinity College, University of Cam- bridge,Cambridge,UK PierreGaspard,CenterforNonlinearPhenomenaandComplexSystems,Uni- versitéLibredeBruxelles,Brussels,Belgium Martin Gruebele, Departments of Physics and Chemistry, Center for Biophysics and Computational Biology, University of Illinois at Urbana-Champaign,Urbana,IL,USA GerhardHummer,TheoreticalBiophysicsSection,NIDDK-NationalInstitutes ofHealth,Bethesda,MD,USA RonnieKosloff,DepartmentofPhysicalChemistry,InstituteofChemistry,Fritz HaberCenterforMolecularDynamics,TheHebrewUniversityofJerusalem, Jerusalem,Israel Ka Yee Lee, Department of Chemistry, James Franck Institute, University of Chicago,Chicago,IL,USA ToddJ.Martinez,DepartmentofChemistry,PhotonScience,StanfordUniver- sity,Stanford,CA,USA ShaulMukamel,DepartmentofChemistry,SchoolofPhysicalSciences,Uni- versityofCalifornia,Irvine,CA,USA Jose N. Onuchic, Department of Physics, Center for Theoretical Biological Physics,RiceUniversity,Houston,TX,USA StephenQuake,DepartmentofBioengineering,StanfordUniversity,PaloAlto, CA,USA MarkRatner,DepartmentofChemistry,NorthwesternUniversity,Evanston,IL, USA David Reichman, Department of Chemistry, Columbia University, New York City,NY,USA GeorgeSchatz,DepartmentofChemistry,NorthwesternUniversity,Evanston, IL,USA StevenJ.Sibener,DepartmentofChemistry,JamesFranckInstitute,University ofChicago,Chicago,IL,USA Andrei Tokmakoff, Department of Chemistry, James Franck Institute, Univer- sityofChicago,Chicago,IL,USA Donald G. Truhlar, Department of Chemistry, University of Minnesota, Minneapolis,MN,USA JohnC.Tully,DepartmentofChemistry,YaleUniversity,NewHaven,CT,USA CONTENTS ListofContributorsVolume163 ix Foreword xi PrefacetotheSeries xiii ApplicationsofQuantumStatisticalMethodstothe TreatmentofCollisions 1 PaulJ.DagdigianandMillardH.Alexander QuantumDynamicsinPhotodetachmentofPolyatomic Anions 45 JianyiMaandHuaGuo RecentAdvancesinQuantumDynamicsStudiesof Gas-SurfaceReactions 77 XiangjianShenandDongH.Zhang QuantumScatteringandSemiclassicalTransition StateTheoryCalculationsonChemicalReactionsof PolyatomicMoleculesinReducedDimensions 117 SamuelM.Greene,XiaoShan,andDavidC.Clary AdiabaticSwitchingAppliedtotheVibrationsof syn-CH CHOOandImplicationsfor“Zero-PointLeak”and 3 IsomerizationinQuasiclassicalTrajectoryCalculations 151 ChenQu,ApurbaNandi,andJoelM.Bowman InelasticCharge-TransferDynamicsinDonor–Bridge– AcceptorSystemsUsingOptimalModes 167 XunmoYang,AndreyPereverzev,andEricRBittner CoupledTranslation–RotationDynamicsofH andH O 2 2 InsideC :RigorousQuantumTreatment 195 60 ZlatkoBacˇic´,MinzhongXu,andPeterM.Felker UsingIterativeEigensolverstoComputeVibrational Spectra 217 TuckerCarringtonJr. vii viii CONTENTS LargeScaleExactQuantumDynamicsCalculations:Using PhaseSpacetoTruncatetheBasisEffectively 245 BillPoirier Phase-SpaceVersusCoordinate-SpaceMethods:Prognosis forLargeQuantumCalculations 273 DavidTannor,ShaiMachnes,ElieAssémat,and HenrikR.Larsson Index 325 LIST OF CONTRIBUTORS VOLUME 163 MillardH.Alexander, DepartmentofChemistryandBiochemistry,Institute forPhysicalScienceandTechnology,UniversityofMaryland,CollegePark, MD20741-2021,USA ElieAssémat,DepartmentofChemicalPhysics,WeizmannInstituteofScience, 76100Rehovot,Israel; TheoreticalPhysics,SaarlandUniversity,D-66123Saarbrücken,Germany Zlatko Bacˇic´, Department of Chemistry, New York University, New York, NY10003,USA; NYU-ECNU Center for Computational Chemistry, New York University Shanghai,Shanghai200062,China Eric R. Bittner, Department of Chemistry, University of Houston, Houston, TX77004,USA JoelM.Bowman,DepartmentofChemistryandCherryL.EmersonCenterfor ScientificComputations,EmoryUniversity,Atlanta,GA30322,USA TuckerCarringtonJr.,ChemistryDepartment,Queen’sUniversity,Kingston, OntarioK7L3N6,Canada DavidC.Clary,DepartmentofChemistry,PhysicalandTheoreticalChemistry Laboratory,UniversityofOxford,OxfordOX13QZ,UK Paul J. Dagdigian, Department of Chemistry, The Johns Hopkins University, Baltimore,MD21218-2685,USA Peter M. Felker, Department of Chemistry and Biochemistry, University of California,LosAngeles,CA90095-1569,USA SamuelM.Greene,DepartmentofChemistry,PhysicalandTheoreticalChem- istryLaboratory,UniversityofOxford,OxfordOX13QZ,UK Hua Guo, Department of Chemistry and Chemical Biology, University of New Mexico,Albuquerque,NM87131,USA Henrik R. Larsson, Institut für Physikalische Chemie, Christian-Albrechts- UniversitätzuKiel,Olshausenstraße40,D-24098Kiel,Germany; Department of Chemical Physics, Weizmann Institute of Science, 76100 Rehovot,Israel ix x LISTOFCONTRIBUTORSVOLUME163 Jianyi Ma, Institute of Atomic and Molecular Physics, Sichuan University, Chengdu,Sichuan610065,China ShaiMachnes,DepartmentofChemicalPhysics,WeizmannInstituteofScience, 76100Rehovot,Israel; Department of Theoretical Physics, Saarland University, D-66123 Saar- brücken,Germany Apurba Nandi, Department of Chemistry and Cherry L. Emerson Center for ScientificComputations,EmoryUniversity,Atlanta,GA30322,USA AndreyPereverzev,DepartmentofChemistry,UniversityofMissouri-Columbia, Columbia,MO65211,USA Bill Poirier, Department of Chemistry and Biochemistry, and Department of Physics,TexasTechUniversity,LubbockTX79409-1061,USA ChenQu,DepartmentofChemistryandCherryL.EmersonCenterforScientific Computations,EmoryUniversity,Atlanta,GA30322,USA Xiao Shan, Department of Chemistry, Physical and Theoretical Chemistry Laboratory,UniversityofOxford,OxfordOX13QZ,UK XiangjianShen,ResearchCenterofHeterogeneousCatalysisandEngineering Science,SchoolofChemicalEngineeringandEnergy,ZhengzhouUniversity, Zhengzhou450001,People’sRepublicofChina; State Key Laboratory of Molecular Reaction Dynamics and Center for TheoreticalComputationalChemistry,DalianInstituteofChemicalPhysics, ChineseAcademyofSciences,Dalian116023,People’sRepublicofChina DavidTannor,DepartmentofChemicalPhysics,WeizmannInstituteofScience, 76100Rehovot,Israel Minzhong Xu, Department of Chemistry, New York University, New York, NY10003,USA Xunmo Yang, Department of Chemistry, University of Houston, Houston, TX77004,USA Dong H. Zhang, State Key Laboratory of Molecular Reaction Dynamics and CenterforTheoreticalComputationalChemistry,DalianInstituteofChemi- calPhysics,ChineseAcademyofSciences,Dalian116023,People’sRepublic ofChina FOREWORD This 163rd volume of Advances in Chemical Physics is dedicated to John C. Light, late Professor of Chemistry at the James Franck Institute and Department of Chemistry at the University of Chicago, who passed away in Denver, Colorado, on January 18, 2016. This memorial volume provides10contributionsbyformerstudentsandcolleaguesthatfocuson some of the core areas in quantum dynamics of molecular systems that fueledmanyyearsofpioneeringresearchbyJohn. BorninMt.Vernonin1934,JohnstudiedatOberlinCollege,Harvard, andthenBrussels,beforejoiningthefacultyoftheUniversityofChicago in 1961. He remained at the University of Chicago until his retirement in 2006,wherehealsoprovidedlong-termservicetoTheJournalofChemical PhysicsasanEditor(1983–1997)andanAssociateEditor(1997–2007). John’sresearchinterestswerebroadlyfocusedonquantumdynamicsof chemicalsystems.Withinthisarea,headdressedadiverseandconstantly evolving set of chemical and physical problems, with an emphasis on developing groundbreaking analytical and numerical formulations that took advantage of the rapidly growing power of computers during his career. John’s legacy includes his pioneering work in developing the modern quantum theory of reactive molecular collisions, which laid the foundation for the high-precision quantum scattering calculations of chemicalreactionsbeingmadetoday.Thisworkledtohisintroductionof the highly efficient discrete variable representation (DVR) for scattering problems(withJimLillandGregParkerin1982).Recognizingthepoten- tial of the sparsity and flexibility provided by this dual representation, John subsequently extended the DVR to the analysis of intramolecular dynamics where it revolutionized the study of multidimensional bound states of molecular systems, allowing for a numerically exact quantum treatment of highly excited states, floppy molecules, and molecular clustersthatwaspreviouslyinaccessible. ThearticlescontributedtothisvolumeinmemoryofJohnLightaddress topics in quantum molecular scattering dynamics, phase-space theory, intramolecular dynamics, and electron transfer dynamics. These areas reflect the breadth and enthusiasm of John’s interest in both chemical reactiondynamicsandthebroadersciencethatthisconnectsto.Johnwas agreatscientist,aleaderinhisfield,andawonderfulandhighlyrespected xi
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