Concepts of Mathematical Physics in Chemistry: A Tribute to Frank E. Harris - Part A PDF
Preview Concepts of Mathematical Physics in Chemistry: A Tribute to Frank E. Harris - Part A
EDITORIAL BOARD GuillerminaEstiu´ (UniversityPark,PA,USA) FrankJensen(Aarhus,Denmark) MelLevy(Greensboro,NC,USA) JanLinderberg(Aarhus,Denmark) WilliamH.Miller(Berkeley,CA,USA) JohnW.Mintmire(Stillwater,OK,USA) ManojMishra(Mumbai,India) JensOddershede(Odense,Denmark) JosefPaldus(Waterloo,Canada) PekkaPyykko(Helsinki,Finland) MarkRatner(Evanston,IL,USA) DennisR.Salahub(Calgary,Canada) HenryF.SchaeferIII(Athens,GA,USA) JohnStanton(Austin,TX,USA) HarelWeinstein(NewYork,NY,USA) AcademicPressisanimprintofElsevier 125LondonWall,London,EC2Y5AS,UK 525BStreet,Suite1800,SanDiego,CA92101-4495,USA 225WymanStreet,Waltham,MA02451,USA TheBoulevard,LangfordLane,Kidlington,OxfordOX51GB,UK Firstedition2015 Copyright©2015ElsevierInc.Allrightsreserved. Nopartofthispublicationmaybereproducedortransmittedinanyformorbyanymeans, electronicormechanical,includingphotocopying,recording,oranyinformationstorageand retrievalsystem,withoutpermissioninwritingfromthepublisher.Detailsonhowtoseek permission,furtherinformationaboutthePublisher’spermissionspoliciesandour arrangementswithorganizationssuchastheCopyrightClearanceCenterandtheCopyright LicensingAgency,canbefoundatourwebsite:www.elsevier.com/permissions. Thisbookandtheindividualcontributionscontainedinitareprotectedundercopyrightby thePublisher(otherthanasmaybenotedherein). Notices Knowledgeandbestpracticeinthisfieldareconstantlychanging.Asnewresearchand experiencebroadenourunderstanding,changesinresearchmethods,professionalpractices, ormedicaltreatmentmaybecomenecessary. Practitionersandresearchersmustalwaysrelyontheirownexperienceandknowledgein evaluatingandusinganyinformation,methods,compounds,orexperimentsdescribed herein.Inusingsuchinformationormethodstheyshouldbemindfuloftheirownsafetyand thesafetyofothers,includingpartiesforwhomtheyhaveaprofessionalresponsibility. Tothefullestextentofthelaw,neitherthePublishernortheauthors,contributors,oreditors, assumeanyliabilityforanyinjuryand/ordamagetopersonsorpropertyasamatterof productsliability,negligenceorotherwise,orfromanyuseoroperationofanymethods, products,instructions,orideascontainedinthematerialherein. ISBN:978-0-12-802824-7 ISSN:0065-3276 ForinformationonallAcademicPresspublications visitourwebsiteathttp://store.elsevier.com/ PREFACE FRANK E. HARRIS: A NAME TO BE RECKONED WITH! ItiswithgreatpleasurethatwepresentthisvolumeofAdvancesinQuantum Chemistry in honor of Frank E. Harris. A workshop, “Concepts of Mathe- matical Physics in Chemistry,” was held in Playa del Carmen, Mexico, on December10–12,2014,inhonorofFrankandhiscontributions.Thecon- tents of this volume are mostly based on talks given at that workshop. FrankisaninternationallyknownquantumchemistwhoearnedanA.B. in Chemistry at Harvard followed by a Ph.D. in Physical Chemistry at Berkeley, where he spent 3 years as an Assistant Professor. He joined the faculty at Stanford University in 1959, and since 1969 has been Professor of Physics and Chemistry at the University of Utah. In 1998, Frank was appointed Adjunct Professor in the UF Quantum Theory Project and DepartmentofChemistry,andhasbeenaVisitingProfessorofPhysicsdur- ingthattime.Recently,hehasbeenmadeResearchProfessor.Frankisalso well known and has association with several universities such as those in Uppsala,Sweden(UppsalaUniversity)andOdense,Denmark(TheUniver- sityofSouthernDenmark).HehascloseconnectionswiththeUniversityin Namur, Belgium, where he recently organized a symposium. The scientific record that Frank Harris has made, and continues to expand, is impressive with more than 250 papers. His work in formal and molecular quantum mechanics is attested by his long list of research publi- cationsandinvitationstotalkatmeetingsanduniversitiesaroundtheworld. In addition, Frank has published several books, both for teaching and research.Mostrecently,hehascompletelywrittenthestandardmathemat- ical reference for physicists—Mathematical Methods for Physicist by Arfkin, Weber, and Harris. Frankhasworkedextensivelyinthequantumchemicaldeterminationof thepropertiesofmoleculesaswelltheformalaspectsofquantumchemistry. FrankwasoneoftheearliestinvestigatorstoimplementtheuseofGaussian basis sets in quantum chemical calculations1 which has become a standard method in quantum chemistry. 1 “GaussianWaveFunctionsforPolyatomicMolecules,”F.E.Harris,Rev.Mod.Phys.35,558–569 (1963). xi xii Preface The majority of the contributions in this volume are from Frank’s studentsandcollaboratorsatsometime.Thegreatbreadthofsubjectmatter presentedinthisvolumeisindicativeofthebroadrangeofFrank’sinterest and influence. REMIGIO CABRERA-TRUJILLO AND JOHN R. SABIN Editors CONTRIBUTORS GerdBaumann MathematicsDepartment,GermanUniversityinCairo,NewCairoCity,Egypt,and UniversityofUlm,Ulm,Germany BeneditoJ.C.Cabral InstitutodeF´ısica,UniversidadedeSa˜oPaulo,Sa˜oPaulo,Brazil;GrupodeF´ısicaMatema´tica daUniversidadedeLisboa,andDepartamentodeQu´ımicaeBioqu´ımica,Faculdadede Cieˆncias,UniversidadedeLisboa,Lisboa,Portugal RemigioCabrera-Trujillo InstitutodeCienciasF´ısicas,UniversidadNacionalAuto´nomadeMe´xico,Cuernavaca, Morelos,Me´xico SylvioCanuto InstitutodeF´ısica,UniversidadedeSa˜oPaulo,Sa˜oPaulo,Brazil MarceloHidalgoCardenuto InstitutodeF´ısica,UniversidadedeSa˜oPaulo,Sa˜oPaulo,Brazil,andLaboratoiredeChimie The´orique,Unite´ deChimiePhysiqueThe´oriqueetStructurale,UniversityofNamur, Namur,Belgium DebajitChakraborty QuantumTheoryProject,DepartmentsofPhysicsandofChemistry,UniversityofFlorida, Gainesville,Florida,USA BenoˆıtChampagne LaboratoiredeChimieThe´orique(UCPTS),De´partementdeChimie,Universityof Namur,Namur,Belgium KalineCoutinho InstitutodeF´ısica,UniversidadedeSa˜oPaulo,Sa˜oPaulo,Brazil SalvadorA.Cruz DepartamentodeF´ısica,UniversidadAuto´nomaMetropolitana-Iztapalapa,Me´xicoD.F., Me´xico JorgeM.delCampo DepartamentodeF´ısicayQu´ımicaTeo´rica,FacultaddeQu´ımica,UniversidadNacional Auto´nomadeMe´xico,Mexico,Mexico Fco.JavierDom´ınguez-Gutie´rrez InstituteforAdvancedComputationalScience,StonyBrookUniversity,StonyBrook, NewYork,USA,andInstitutodeCienciasF´ısicas,UniversidadNacionalAuto´nomade Me´xico,Cuernavaca,Morelos,Me´xico JamesDufty DepartmentofPhysics,UniversityofFlorida,Gainesville,Fl,USA xiii xiv Contributors JosephG.Fripiat LaboratoiredeChimieThe´orique(UCPTS),De´partementdeChimie,Universityof Namur,Namur,Belgium FrankE.Harris DepartmentofPhysics,UniversityofUtah,SaltLakeCity,Utah,andQuantumTheory Project,UniversityofFlorida,Gainesville,Florida,USA XiaominHuang DepartamentodeF´ısicayQu´ımicaTeo´rica,FacultaddeQu´ımica,UniversidadNacional Auto´nomadeMe´xico,Mexico,Mexico PerKaijser KRIIsmaning,Germany ValentinV.Karasiev QuantumTheoryProject,DepartmentsofPhysicsandofChemistry,UniversityofFlorida, Gainesville,Florida,USA AndreasM.Ko€ster DepartamentodeQu´ımica,CINVESTAV,AvenidaInstitutoPolite´cnicoNacional2508, Mexico,Mexico VasiliosG.Koures IISAML3C,Cheyenne,WY,USA PredragS.Krstic´ InstituteforAdvancedComputationalScience,StonyBrookUniversity,StonyBrook, NewYork,USA EugenioLey-Koo InstitutodeF´ısica,UniversidadNacionalAuto´nomadeMe´xico,Me´xicoD.F.,Me´xico DanielMej´ıa-Rodr´ıguez DepartamentodeQu´ımica,CINVESTAV,AvenidaInstitutoPolite´cnicoNacional2508, Mexico,Mexico RicardoMe´ndez-Fragoso FacultaddeCiencias,UniversidadNacionalAuto´nomadeMe´xico,CircuitoExteriorS/N Delegacio´nCoyoaca´n,CiudadUniversitaria,Me´xico DavidA.Micha QuantumTheoryProject,DepartmentofChemistryandDepartmentofPhysics,University ofFlorida,Gainesville,Florida,USA JensOddershede DepartmentofChemistry,Physics,andPharmacy,UniversityofSouthernDenmark, Odense,Denmark,andQuantumTheoryProject,DepartmentofPhysics,Universityof Florida,Gainesville,Florida,USA Jose´ Re´camier InstitutodeCienciasF´ısicas,UniversidadNacionalAuto´nomadeMe´xicoC.P.62210 Cuernavaca,Morelos,Me´xico Contributors xv RicardoRoma´n-Ancheyta InstitutodeCienciasF´ısicas,UniversidadNacionalAuto´nomadeMe´xicoC.P.62210 Cuernavaca,Morelos,Me´xico JohnR.Sabin DepartmentofChemistry,Physics,andPharmacy,UniversityofSouthernDenmark, Odense,Denmark,andQuantumTheoryProject,DepartmentofPhysics,Universityof Florida,Gainesville,Florida,USA StephanP.A.Sauer DepartmentofChemistry,UniversityofCopenhagen,Copenhagen,Denmark FrankStenger SINC,LLC,SchoolofComputing,UniversityofUtah,SaltLakeCity,Utah,USA SamuelB.Trickey QuantumTheoryProject,DepartmentsofPhysicsandofChemistry,UniversityofFlorida, Gainesville,Florida,USA CHAPTER ONE Frank Harris, a Master of Mountains Per Kaijser1 KRIIsmaning,Germany 1Correspondingauthor:e-mailaddress:[email protected] Abstract ProfessorFrankHarrishasexcellentskillsinmanyfields.Thischapterisdevotedtoan area,whereFrankhasaspecialtalentandwheretheauthorgreatlybenefittedfromhis knowledgeduringthethreeyears1969–1971.Thisguidancetookplaceduringthesum- merschoolsinBeitostølen,Norway,andhaslaternotonlyhelpedtheauthorconquer someroughterrainsbutalsogivenhimmuchpleasure. ThischapterisdevotedtoProfessorFrankHarris.Firsttimewemetwasin connectionwiththeLo€wdinSummerSchoolin1969,whichtookplacein BeitostøIen, Norway. During 3 weeks in August that year and the years 1970 and 1971, I got to know Frank not only as an excellent teacher and scientist but also as a dear friend with many capabilities. One of these, his knowledge, skill, and love for mountains, is the topic of this chapter. Thesummerschools1969–1971weresituatedinBeitostølen,Norway,a small village in Jotunheimen, the highest mountain region in Scandinavia. Professor Per-Olov Lo€wdin, who was in charge of these, was a very expe- riencedclimberandlovedthemountainsandmadesurethatasmuchofthe freetimeaspossiblewasspenthikinginthemountains.Ahikeistheperfect environment for mingling and for discussing scientific issues and ideas. Of € the other staff members, the two best hikers were Professor Yngve Ohrn and, especially, Frank, who was outstanding. I was told numerous stories abouthisachievementsinthenorthofSwedenandintheDolomites,mainly frommysupervisorJean-LouisCalaisfromwhomIlearntnotonlyscience but also much about the scientists. Besides being a technically excellent climber, Frank was most known for his speed and distances he was able to cover. Mountains have always appealed to me, but I had no experience with alpine type of mountains with peaks several hundreds of meters above its base. I was thus very keen to get to know them better. The first mountain AdvancesinQuantumChemistry,Volume71 #2015ElsevierInc. 1 ISSN0065-3276 Allrightsreserved. http://dx.doi.org/10.1016/bs.aiq.2015.02.002 2 PerKaijser lecture was how to handle large groups of inexperienced hikers. This took place at the Summer School home mountain, Bitihorn. This is a beautiful rathersteepmountainbutstilleasilyaccessiblewithoutadvancedclimbing. The students were divided into smaller groups led by one of the athletic members of the staff. These included also Osvaldo Goscinski and Erkki Bra¨ndas.Thetailofeachline,however,wasgiventolessathleticstaffmem- bers such as Jean-Louis Calais and Ruben Pauncz or to a junior like me. Bitihorn(seeFigs.1–3)wasvisitedseveraltimesandduringsomeofthelater ones I had the pleasure of hiking along with Frank. Figure1 ErkkiBrändasleadingagroupofparticipantsuponBitihornwithJean-Louis Calaisnexttolastintherow(August1969). € Figure2 YngveOhrnleadinganothergroupuponBitihorn(August1969). FrankHarris,aMasterofMountains 3 Figure3 AtthetopofBitihornwithPer-OlovLo€wdinatthecenter(August1969). Figure4 KnutshøeseenfromBessvatnetonBesseggenwithGjendebelow.Thescien- tistintheforegroundisGunnarSperber(September7,1973). BesidesBitihorn,wealsomadehikesthroughSvartdalenfromTorfinsbu at the lake Bygdin to Gjendebu at the lake Gjende, a very nice valley sur- roundedbyhighpeaksonallsides.AnothermountainKnutshøe(seeFig.4), close to Gjende, was a small and very beautiful mountain that could be climbed during a half-day tour. Once we made a longer tour over Besseggen at the east end of lake Gjende, a famous mountain ridge 800m above the lake and famous from the Norwegian literature. During this hike, I saw with envy how Frank was permitted to make a side trip with some of the more athletic students to Besshøe, a further away lying taller mountain, whereas I had to walk at
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