凝聚态物质振动-平动能量弛豫过程的分子动力学模拟

MELECULAR DYNAMICAL SIMULATION FOR VIBRATIONAL-TRANSLATIONAL ENERGY RELAXATION IN CONDENSED STATE

本文利用分子动力学计算机模拟方法,研究了稠密态双原子分子振动-平动弛豫速率与分子离解能、密度和温度的关系。发现振动弛豫速率随着分子离解能的增高而下降。这一现象与由光谱数据得到的结果是一致的。它可以用振动频率的下降来解释;分子振动弛豫速率随密度增大而加快,在我们所作的范围内,似乎看不到弛豫速率与温度有关。

In this paper, we investigate the relationships between the rates of vibrational-translational energy relaxation and the molecular dissociation energy, density and temperature for diatomic molecular in condensed state by the computer simulation with molecular dynamical method. We have discovered that the rates of vibrational relaxation decrease with the increase of molecular dissociation energy, which phenomenon is in agreement with those from spectroscopic data. It may be explained by decrease of vibrational frequency; molecular vibrational relaxation rates increase with the increase of its density, but temperature effects are hardly noticeable in our 'expreimental' range.