【摘要】 本文按照Ｃ—Ｃ单键和烃类化学键的性质，根据ＬＣＡＯ—ＭＯ近似法，将原子波函数基转变为四面体分子的酉等价轨道基，并由这一套酉等价基组合出金刚石、ＧａＡｓ这类等电子晶体离域化的基Ｂｌｏｃｈ函数。详细分析了晶体能带结构中简并态的对称性约化分解。给出了自旋一轨道耦合的主要应用．更多还原

【Abstract】 The basis of atomic wave function, as suggested here is to be transformed into the unitary equivalent orbital basis of the tetrahedral molecule, which is based on LCAO-MO approximate method in the quantum chemistry according to the nature of the C-C single bond and the chemical bond in hydrocarbons. Again, by using the unitary equivalent basis, a basis Bloch function of the isoelectronicity crystal delocalization for diamond, GaAs and the like is for- med, The symmetry reduced to decomposition of the degenerate states in stru- cture of energy band for crystals had been analysed in detail The essential applications of the spin-orbit coupling are presented.更多还原