高等固体物理--非常好的.ppt

Valence Bond Theory Bond = overlap of atomic orbitals (AOs) Extent of overlap = strength of bond If orbital overlapping has direction, bond will have direction Valence AOs in a molecule are different than those in unbonded atoms. HYBRIDIZATION, a mixing of AOs, produces hybrid orbitals of equal energy but hybrid character #AOs mixed = # hybrid orbitals formed Hybrid orbitals s + p + p + p = sp3 + sp3 + sp3+ sp3 head on overlap produce sigma bonds sideways overlap of unhybridized p orbitals produce pi bonds How will this affect the character of s and p bonds? Molecular Orbital Theory (MOT) Electrons in a molecule are in a collective Bonding orbitals are formed from the addition of AOs (lower energy than AOs) Antibonding orbitals are formed from the subtraction of AOs (higher energy than AOs) Filling of MO diagram obeys rules of AO diagram Bond order = ? (#bonding e-s - #antibonding e-s) Bond order = 0 indicates the species will not exist. Comparison of Two Models VBT describes organic chemistry very well MOT describes small molecules with resonance and the paramagnetic character of oxygen; allows the prediction of whether a species will exist (stability) MOT已是量化的主流， Gaussian软件落户千万实验室 JOHN A. POPLE (1925---) 1998 Nobel Laureate in Chemistry for his development of computational methods in quantum chemistry (a)一维Ising模型的重整化群计算 如何直接在晶格点阵上作kadanoff集团结构，获取使配分函数保持形式不变的变换 配分函数： 将温度纳入配分函数，令： 对奇、偶数分别求和： 只有奇数编号变量等价于将晶格常数增大了一倍(a-2a)的 “粗粒化”过程： 变化a-2a，粗粒化， ：集团变量， ：格点变量。 总共有四种可能的组态：{+ +}、{- -}、{+ -} 、{- +}。 可解出： 配分函数： K-K’ 的重整化变换： K’=Rs(K) (s=2) s: 在以上的步骤中晶格常数标度变换因子 通常情况：耦合系数经变换后是减少的 当K=0或无限时：变换后不变（K’=0或无限)-不动点K* 不动点与相变临界点的对应： 一维Ising模型在有限温域没有相变产生 (2) 因子 使自由能达到极小， 使自由能达到极小， 连续变化要求， (3) 因子，合理的稳定性，自由能不能随 取 大值而无限制地减小, 序参量高幂次項所对应的展开系 数不能持负值： (4) 有序和无序：将自由能F对 取极小 是出现极小值的唯一解， 对应无序态 上述方程有非零解 (5) λ 点 均为温度的缓变函数 比热在相变温度点不连续： Project 4 写出序参量为标量或复数情况下的Landau相变理论 (2)临界现象 临界点：两级相变的相变点 临界现象: 物质处在或接近于临界点时所表现出来的独特行为 系统的某些自由度表现出长波尺度上