聚合物中长程关联能的动力学研究

Dynamic of the Long-range correlation energy in polymer

本文计算采用扩展的SSH哈密顿模型,加上长程关联哈密顿量,在自然边界条件下,用绝热动力学方法研究了有限长反式聚乙炔链中平均关联能随时间的演化,计算了长程电子关联对极化子动力学的影响并计算了极化子状态下的长程关联能.结果发现,加入一个电子或空穴,平均关联能的大小随着时间呈非周期性阻尼振荡,经过一定时间后,平均关联能趋近一个恒定值,此时得到比较稳定的极化子位形.当格点增加时,长程关联能趋于恒定的时间逐渐缩短.

In this paper, we use the extended SSH Hamilton model plus Long-range electron correlation Hamiltonian to study change of long-range correlation energy with time in a finite length trans-potyacet- ylene chain with free boundaries under adiabatic condition in terms of dynamic method. We calculated the effect of the long-rang electron correlation on the polaron dynamics. It is found that the long-rang correlation shows a non-periodic damped oscillation with time when we add an electron or a hole in the trans-polyacetylene chain. After some time, the long-rang correlation energy approaches a constant and at the same time the stable configuration of the lattice is reached. The time that the long-rang correlation energy tends to a constant will decrease with increasing the lattice numbers.