5.4 紧束缚模型 (tight-binding model) - USTC
(tight- binding model). . . . p189. . p75. . . xB. . xC. xs=a(xB+xC). . xs2. . xA=a(xB-xC). xA2. . . . . - Linear combination of atomic orbitals (LCAO). . 2 2. H i [ VAi VBi ] i i i 2m . i Ci A (ri ) i B (ri ) . 1. H dr *. 2C 2 ( H aa H ab ). C ( A B ). dr *. C ( A B ). H dr *. 2C 2 ( H aa H abb ). dr *. H dr *. 2C 2 ( H aa H ab ) . . *. d dr Bonding orbital H dr *. 2C 2 ( H aa H ab ) . . . *. dr Anti-bonding orbital H aa *A H A dr B* H B dr 0. H ab *A H B dr 0. H ab . . . . LCAO . tight- binding ) . Slater Gaussian . Slater . . Splitting of 1s State of Six Atoms Splitting of Atomic Levels in Sodium Tight- binding Na . . Occupation of Bands Sodium Splitting of Atomic Levels in Carbon Tight- binding g g C . 1 . Rs a E (k ) s J 0 2 J1 cos ka . k 0 k . a 1. k (r ).
- Linear combination of atomic orbitals (LCAO) 首先忽略电子之间相互作用，其次采用单电子近似 2 H i m V Ai V Bi] i i i 2 [2 则猜测波函数为两个原子的线性组合： i C i A (r i ) i B (r i) 若两个波函数相等，可以解出 1 C ( A B) 2 2() * * C H aa H ab dr
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