摘要
为揭示水分子团簇形成的理论,在制备具有生物功能的六环结构水的工作基础上,应用量子力学的理论方法,对单个水分子转动惯量进行模拟计算.结果表明,当水分子的键长、键角和偶极矩发生变化时,其转动能谱也随之变化.用分子动力学方法分析了水分子簇微观结构改变后的六环水中原子运动方式,从理论上证明了六环结构水具有稳定存在的动力学特征.
For proving the theory of formation of water cluster, the moment of inertia of a single water molecular was calculated through the method of quantum mechanics, and the molecular dynamics simulation of structure characteristic of water clusters was carried out on the base of preparation of hexcirclic water which has biological functions. Results showed that with the variation of bound length, bound angle and dipole moment of water mo-lecule, the rotational energy spectrum of water molecule has changed. The hexcirclic structure water formed by water molecule with microstructural change has dynamics stabilization.
出处
《天津大学学报（自然科学与工程技术版）》
EI
CAS
CSCD
北大核心
2004年第4期318-321,共4页
Journal of Tianjin University：Science and Technology
基金
国家重大基础研究前期研究专项资助项目(2003CCA04300)
国家自然科学基金资助项目(20376054).
