常用原子轨道基组形式：Slater基组与Gaussian基组d(r)=e"αr2d(r)=e"αrGaussian-type1sorbitalSlater-type 1s orbital
常用原子轨道基组形式：Slater基组与Gaussian基组
Slater基组双原子成键与反键轨道.+)FIGURE 24-18Radial part of the ground state eigenfiunctions of rwo isolated hydrogen atomsas a function of the distance of the electrons from the respective nuclei.Ns=am+Xc)(a)a(Xg 3c)(b)FIGURE24-20(a)Probabilitydensity associated with the symmetriccigenfunction of Fig. 24-19a, (6)Probability density associated withthe antisymmetric cigenfunction of(b)Fig. 24-196. Note that x2 is large imthe region berween the two nuclei soFIGURE24-19 (a)Symmetrictherefore the electron represented bycombination of the ground stateX spends onnsiderahle rime hetweencigenfunctionsof the twoindividuaboth nuclei. Xa does not have thishydrogen atoms of Fig, 24-18. (h)featureAntisymmetric combination of thesame two cigenfunctions
Slater基组双原子成键与反键轨道
六个原子轨道的线性组合6th leve(Highest E)5thleFIGURE 24-21Six possible2nd 1combinations of theground statecigenfunctions of six hydrogenatoms,each corresponding to.aIst levedifferent energystate,Ar the bottom(Lowest E)of the figure the six individualeigenfunctions are sketched. Thesketches above them represent sixpossible ways of adding them cithersymmetrically or antisymmetrically
六个原子轨道的线性组合
Splitting of 1s State of Six Atomsls stateInteratomicseparationFIGURE24-22 Splittingofthe Is state of six hydrogen atomsintoaband of sixenergylevels astheseparationbetween theatomsdecreases. Note the increase inthe bandwidth with decreasinginteratomicseparation
Splitting of 1s State of Six Atoms Splitting of 1s State of Six Atoms
Splitting of Atomic Levels in SodiumTight-binding模型Na原子形成晶体的原理3s3sband2pband202sband28FIGURE24-23Expectedsplittingofthefirstfouratomiclevel1sbandofsodiumintofourenergybandsi18SolidasodiumcrystalAtom
Splitting of Atomic Levels in Sodium Splitting of Atomic Levels in Sodium Tight-binding 模型Na原 体的原 子形成晶体的原 理