Calculation of Frequency-Dependent Polarizabilities of Quasi-One-Dimensional Systems

详细信息    查看全文

• 作者：Feng Long Gu ; Peter Otto and Janos Ladik
• 刊名：Journal of Molecular Modeling
• 出版年：1997
• 出版时间：April 1997
• 年：1997
• 卷：3
• 期：4
• 页码：182-192
• 全文大小：118 KB

文摘

Calculations of frequency-dependent polarizabilities of quasi-one-dimensional systems are reported using the coupled Hartree-Fock method recently developed for polymers. Computations have been performed for infinite model chains of hydrogen and water molecules, respectively. The frequency dispersions applying different basis sets agree very well with theoretical results in the literature both for the chain and the respective molecule. In addition the dynamic polarizabilities of the conjugated periodic systems polyacetylene, polycarbonitrile and polyaziridine have been investigated.