计算化学基本概念定义-发展历史-应用以及前景ppt

THEORETICAL/COMPUTATIONALCHEMISTRYLINJINGDEPARTMENTOFCHEMISTRYJUNE42018IntendedLearningOutcome1.Explaintheconceptsofcomputational/theoreticalchemistry2.Identifyinteractionsatquantumlevelforamolecule.=0D5StDpMxas&list=WL&index=10&t=0sChemistrytheoretical/computationalexperimental𝑖ℏ𝜕𝜕𝑡Ψ𝑟,𝑡=𝐻Ψ𝑟,𝑡Time-dependentSchrödingerequation:wavefunctionoperator𝑖ℏ𝜕𝜕𝑡Ψ𝑟,𝑡=𝐻Ψ𝑟,𝑡ScienceReligionSlaterdeterminant(Hartree-focktheory)𝑖ℏ𝜕𝜕𝑡Ψ𝑟,𝑡=𝐻Ψ𝑟,𝑡ScienceReligionGodUnknownSlaterdeterminant(Hartree-focktheory)𝑖ℏ𝜕𝜕𝑡Ψ𝑟,𝑡=𝐻Ψ𝑟,𝑡ScienceReligionGodUnknownJesusChristSlaterdeterminant(Hartree-focktheory)𝑖ℏ𝜕𝜕𝑡Ψ𝑟,𝑡=𝐻Ψ𝑟,𝑡ScienceReligionGodUnknownJesusChristapproximationSlaterdeterminant(Hartree-focktheory)indistinguishableDefinitionTheoreticalchemistryisabranchofchemistry,whichdevelopstheoreticalgeneralizationsthatarepartofthetheoreticalarsenalofmodernchemistry,forexample,theconceptofchemicalbonding,chemicalreaction,valence,thesurfaceofpotentialenergy,molecularorbitals,orbitalinteractions,moleculeactivationetc.MolecularinformationComputercomputationalchemistryPropertiesMolecularinformation(Input)DefinitionComputationalchemistryisabranchofchemistrythatusescomputersimulationtoassistinsolvingchemicalproblems.Itusesmethodsoftheoreticalchemistry,incorporatedintoefficientcomputerprograms,tocalculatethestructuresandpropertiesofmoleculesandsolids.LimitationsHigh-scalingorderMethodsApplicationApplicationsQuestionsACBDHomeworkUseH2toillustratewhatdoeseachpartmean.