模拟掺杂聚乙炔的量子化学研究

采用环状原子簇(H₃Li)₄体系模拟掺杂聚乙炔,进行了abinitio限制性Hartree-Fock自洽场分子轨道计算,得到该体系总能量、能级、键级等数值随形变参数变化的规律,解释了掺杂聚乙炔构型和能带的变化规律、绝缘体金属转变过程及其电导机理等。

Quantum Chemical Study of Simulating Doped Polyacetylene

The model ring systems of cluster (H₅Li)₄ were used to simulate the doped Polyacetylenc, and computed by ab initio restricted Hartree-Fock self-consistent field molecular orbital method.We obtained the changing rules of values such as total energyies, energy levels, bond orders, etc.and thus; explained the changing rules of geometrical structure and band structure, insulator-metal transition and electric conducting mechanism of the doped polyacetylene.