Vibrational Spectra of Isotopic Ice Mixtures

维多利亚布赫博士得到了理论研究基金会的资助。 和计算化学程序，以执行理论 同位素冰混合物振动光谱的研究。 这些研究将提供更详细的了解 不寻常的结构特性的无定形和结晶冰。 在这项研究中，布赫博士将进行理论研究， 无定形冰的振动光谱， 蒸汽在低于100K的温度下缓慢凝结。 在这些条件下，冷凝的水分子 没有足够的移动的来放松他们的身体 更稳定的结晶冰形式。 因此， 为玻璃提供了一个有吸引力的模型， 结构由冷凝动力学控制，而不是由 热力学 布赫博士将使用计算机和 模拟和分析理论来比较振动 这种类型的无定形冰的性质与那些 结晶（立方）冰。 作为一个额外的目标， 研究，一个改进的灵活的潜力，冷凝水 将被建造，并用于分析两者的振动 无定形和立方冰。

Dr. Victoria Buch is supported by a grant from the Theoretical and Computational Chemistry Program to perform theoretical studies of the vibrational spectra of isotopic ice mixtures. These studies will provide a more detailed understanding of the unusual structural properties of amorphous and crystalline ice. In this research Dr. Buch will perform theoretical studies of the vibrational spectra of amorphous ice which is obtained by slow condensation of the vapor at temperatures below 100K. Under these conditions the condensing water molecules are insufficiently mobile to relax into their thermodynamically more stable crystalline ice form. Amorphous ice therefore provides an attractive model for a glass whose microscopic structure is controlled by condensation kinetics rather than by thermodynamics. Dr. Buch will use a combination of computer simulations and analytical theory to compare the vibrational properties of this type of amorphous ice with those of crystalline (cubic) ice. As an additional goal of this research, an improved flexible potential for condensed water will be constructed, and used to analyze the vibrations of both amorphous and cubic ice.