A CNDO/INDO crystal orbital model for transition metal polymers of the 3d series—basis equations
A CNDO/INDO crystal orbital model for transition metal polymers of the 3d series—basis equations
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3d 系列过渡金属聚合物的 CNDO/INDO 晶体轨道模型——基本方程
DOI：
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发表时间：
1983
期刊：
影响因子：
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通讯作者：
M. Böhm
中科院分区：
文献类型：
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作者：
M. Böhm
紧密结合近似中的晶体轨道形式与最近开发的用于3d系列过渡金属物种的CNDO/INDO模型相结合，以便允许在具有有机金属单元胞的一维（1D）链的Hartree-Fock (HF) SCF水平上进行能带结构计算。基于CNDO和INDO近似的能带结构方法可用于包含3d系列的任何原子组合，直至溴。在改进的CNDO和INDO框架下，导出了密结哈密顿量的矩阵元。1D链的总能量分为单中心贡献和细胞内和细胞间类型的双中心增量。将简单模型系统的半经验能带结构计算与现有的高质量从头算数据进行了比较。
The crystal orbital formalism in the tight-binding approximation is combined with a recently developed CNDO/INDO model for transition metal species of the 3d series in order to allow band structure calculations on the Hartree-Fock (HF) SCF level for one-dimensional (1D) chains with organometallic unit cells. The band structure approach based on the CNDO and INDO approximation can be used for any atom combination up to bromine under the inclusion of the 3d series. The matrix elements for the tight-binding Hamiltonian are derived for an improved CNDO and INDO framework. The total energy of the 1D chain is partitioned into one-center contributions and into two-center increments of the intracell and intercell type. Semiempirical band structure calculations on simple model systems are compared with available ab initio data of high quality.