LasttimeBasis set1. Gaussian type orbitals2. Pople basis sets3.Dunning basis sets4.Basis set effect5.Pseudopotentials or EffectiveCorePotentials6. Population analysis2
Last time 2 Basis set 1. Gaussian type orbitals 2. Pople basis sets 3. Dunning basis sets 4. Basis set effect 5. Pseudopotentials or Effective Core Potentials 6. Population analysis
Contents1. Potential energy curves/surfaces2.Born-Oppenheimer Approximation3. Properties from energy derivatives4. Exploring PESs1. Rigid scan2. Relaxed scan3
Contents 3 1. Potential energy curves/surfaces 2. Born-Oppenheimer Approximation 3. Properties from energy derivatives 4. Exploring PESs 1. Rigid scan 2. Relaxed scan
Configurations,energylevels,andstablestatesofachairEseanormalpositionE2onthesideInclinedE,onthesupportEo1
Configurations, energy levels, and stable states of a chair on the support Potential energy of the chair Inclined on the side normal position 4
Potentialenergycurves(1-DpotentialenergysurfacesPotentialEnergy74pm0000RepulsiveAttractiveforcesforcesDissociationEnergyHarmonic-436kJ/molMorse-104kcal/molMoststablestatev-V(r) = De(1-exp[-a(r-r)2V=5DV=4D.V=3V=2V=1V=0InternuclearSeparation(r)5
Potential energy curves (1-D potential energy surfaces) 5 V(r) = De {1-exp[-a(r-re ) 2
Examples:potentialenergycurvesoftheX,moleculeexcitedstatesNattNa3703020H++H(1S)400006233200.6738+5s18H38+4p30266.9938+3d1629172.8952.2m2Zg13s+4s1425739.994'2H(1S)+H(n=2)S300002'z.122150103'ztbllT=10.5ns3s+3p16973.37EAE=4.5-12.5eV8A'Z200006132ub'll4H(IS)+H(IS)111/R210000a'z00.20.30.10.43s+3s6022.02r (nm)XzH2OLn1214161820222446108IntemuclearDistance (A)6Na2J.Chem.Phys.143,104304(2015)
Examples: potential energy curves of the X2 molecule excited states 6 H2 J. Chem. Phys. 143, 104304 (2015) Na2