Ab initio calculations on accurate dissociation energy,equilibrium geometry, and analytic potential energy function for

Theaccuratedissociationenergyandequilibriumgeometryoftheb3Пstateof7LiHmoleculeiscalculatedusingasymmetry-adapted-clusterconfiguration-interactionmethodinfullactivespace.

YufangLiu(CollegeofPhysics&InformationEngineering,HenanNormalUniversity,Xinxiang453007)

JinfengSun,ZunlueZhu(CollegeofPhysics&InformationEngineering,HenanNormalUniversity,Xinxiang453007;InstituteofAtomicandMolecularPhysics,SichuanUniversity,Chengdu610065)

XiangdongYang(InstituteofAtomicandMolecularPhysics,SichuanUniversity,Chengdu610065) 

第2篇：A fully ab initio potential energy surface for ClH2 reactive system

AnabinitioanalyticalpotentialenergysurfacecalledBW3fortheClH2reactivesystemispresented.Thefitofthissurfaceisbasedonabout1200abinitioenergypoints,putedwithmulti-referenceconfigurationinteraction(MRCI)andscalingexternalcorrelation(SEC)methodandaverylargebasisset.Theprecisioninthefitisveryhigh.TheBW3surfacecouldreproducecorrectlythedissociationenergyofH2andHCl,andtheendothermicityoftheCl+H2abstractionreaction.FortheCl+H2abstractionreaction,thesaddlepointofBW3liesincollineargeometries,andthebarrierheightis32.84kJ/mol;fortheH+ClHexchangereaction,thebarrierofBW3isalsolinear,withaheightof77.40kJ/mol.

H.J.Werner(InstituteofTheoreticalChemistry,UniversityofStuttgart,Stuttgart,Germany) 

第3篇：An effective scheme for selecting basis sets for ab initio calculations

Aneffectiveschemeforselectingeconomicalbasissetsforabinitiocalculationshasbeenproposedforwide-rangesystemsbasedontheanalysisofdifferentfunctionsinthecurrentlyusedbasissets.Accordingly,theselectionofthebasissetsshouldbemadeaccordingtothedifferentpropertiesandrealchemicalsurroundingoftheatomsinthesystems.Fornormalsystems,thesizeandlevelofthebasissetsusedforthedescriptionsoftheconstituentatomsshouldbeincreasedfromlefttorightaccordingtothepositionoftheatomintheperiodictable.Moreover,themoretheatomisnegativelycharged,themorethebasisfunctionsandsuitablepolarizationfunctionsanddiffusefunctionsshouldbeutilized.Whereas,forthepositivelychargedatoms,thesizeofbasissetmaybereduced.Itisnotnecessarytousethepolarizationanddiffusefunctionsforthecovalentlysaturatedatomswithnormalvalencestates.However,forthesysteminvolvinghydrogen-bonding,weakinteractions,functionalgroups,metallicbondingwithzerovalenceorlowpositivevalence,andothersensitiveinteractions,thepolarizationanddiffusefunctionsmustbeused.Withthisscheme,reliablecalculationresultsmaybeobtainedwithsuitablebasissetsandsmallerputationalcapability.Bydetailedanalysisofaseriesofsystems,ithasbeendemonstratedthatthisschemeisverypracticalandeffective.ThisschememaybeusedinHartree-Fock,M?ller-Plessetanddensityfunctionaltheoreticalcalculations.Itisexpectedthattheschemewouldfindimportantapplicationsintheextensivecalculationsoflargesystemsinchemistry,materialsscience,andlifeandbiologicalsciences.

HUANGJianhua,HANKeli,HEGuozhong(StateKeyLaboratoryofMolecularReactionDynamics,DalianInstituteofChemicalPhysics,ChineseAcademyofSciences,Dalian116023,China)

BUYuxiang(CentreofSuper-DiamondandAdvancedFilmsCOSDAF&DepartmentofPhysicsandMaterialsScience,CityUniversityofHongKong,HongKong,China;Presentcorrespondenceaddress:InstituteofTheoreticalChemistry,ShandongUniversity,Jinan250100,China) 

第4篇：Single-sphere model for solvent reorganization energy and its application to electron transfer

Inthiswork,theauthorsgivedetaileddeductionsanddevelopthesingle-spheremodelofsolventreorganizationenergyinelectrontransferwithpointdipoleapproximation.AtthelevelofDFT/6-31++G**,theelectrontransferbetween7,7,8,8-tetracyanoquinodimethaneanditsanionhasbeeninvestigated.Usingthenovelsingle-spheremodel,theauthorsevaluatethesolventreorganizationenergyofthissystem,andtheputationalresultprovesrationalinparisonwiththeexperimentalestimations.

第5篇：Study on Energy Law of Similitude for Laser Propulsion in Repetitively-pulsed Mode

Energylawofsimilitudeforlaserpropulsionreferstothelawthatthereisanoptimumnozzleconfigurationforthelargestvalueofimpulsecouplingcoefficientatcertainincidentlaserenergy.Adimensionlessfactorbinedwithincidentlaserenergy,nozzleconfigurationparametersandworkinggasparametersisintroduced.Energylawofsimilitudeisestablishedbymeansoftheoreticalanalysis,experimentalstudyandnumericalsimulationofradiationgas-dynamics.Thequalitativeresultsobtainedfromtheoreticalanalysisareverifiedbyexperimentalandnumericalresults.Physicalmeaningandengineeringapplicationofdimensionlessfactorandenergylawofsimilitudeareanalyzed.Resultsindicatethat①impulsecouplingcoefficienthasamax-imumvaluewithdimensionlessfactorofabout0.4;②impulsecouplingcoefficientisindependentofincidentlaserenergywhendimensionlessfactorisconstant.Conclusionsandrecognitionsacquiredinthisarticlecannotonlypresentoptimumnozzlecon-figurationsforthepresentlaserenergylevel,butalsoprovideagoodguidefortheoptimumnozzleconfigurationdesignoncethelaserenergyisamplifiedtoahighlevel.

CaoZhengrui(DepartmentofPostgraduates,AcademyofEquipmentCommandandTechnology,Beijing101416,China) 

第6篇：Preparation and Characterization of Microencapsulated Hexadecane Used for Thermal Energy Storage

Polyureamicrocapsulesabout2.5μmindiametercontainingphasechangematerialforthermalenergystorageapplicationweresynthesizedandcharacterizedbyinterfacialpolycondensationmethodwithtoluene-2,4-diisocyanateandethylenediamineasmonomersinanemulsionsystem.HexadecanewasusedasaphasechangematerialandOP,whichisnonionicsurfactant,andusedasanemulsifier.ThechemicalstructureandthermalbehaviorofthemicrocapsuleswereinvestigatedbyFTIRandthermalanalysisrespectively.Theresultsshowencapsulatedhexadecanehasagoodpotentialasasolarenergystoragematerial.