论文标题
化学键合在简单碳氢化合物上的光谱理论的应用
Applications of the Spectral Theory of Chemical Bonding to Simple Hydrocarbons
论文作者
论文摘要
简要调查了化学键合光谱理论的有限基础，配对。从传统的dioTomic溶液到原子 - 定位问题的问题，从对对角线构建的骨料基质到原子 - 元素溶液的对角线化获得了电子交换中完全反对称的溶液，从而获得了电子交换中完全反对称的溶液。描述了基础矩阵的基础的一系列转换，以及在成对 - 抗抗对称基础中计算出的“万得”的存档矩阵中对称正交化的独特特征。应用于含有氢和单个碳原子的分子。给出了常规轨道碱基的结果，并将其与实验和高级理论结果进行比较。化学价被证明是受尊重的，并且在多原子环境中的微妙角度效应被复制。减少原子状态基础的大小并改善固定基尺寸的双原子描述的忠诚度，以便将来适用于较大的多原子分子，并与未来的计划和前景一起概述。
The finite-basis, pair formulation of the Spectral Theory of chemical bonding is briefly surveyed. Solutions of the Born-Oppenheimer polyatomic Hamiltonian totally antisymmetric in electron exchange are obtained from diagonalization of an aggregate matrix built up from conventional diatomic solutions to atom-localized problems. A succession of transformations of the bases of the underlying matrices and the unique character of symmetric orthogonalization in producing the archived matrices calculated "once-of-all" in the pairwise-antisymmetrized basis are described. Application is made to molecules containing hydrogens and a single carbon atom. Results in conventional orbital bases are given and compared to experimental and high-level theoretical results. Chemical valence is shown to be respected and subtle angular effects in polyatomic contexts are reproduced. Means of reducing the size of the atomic-state basis and improve the fidelity of the diatomic descriptions for fixed basis size, so as to enable application to larger polyatomic molecules, is outlined along with future initiatives and prospects.
