Vibrational Spectra of Isotopic Ice Mixtures

Victoria Buch博士获得了理论与计算化学项目的资助，对同位素冰混合物的振动谱进行理论研究。这些研究将提供对非晶冰和结晶冰不同寻常的结构特性的更详细的了解。在这项研究中，Buch博士将对非晶冰的振动谱进行理论研究，该非晶冰是通过在低于100K的温度下缓慢冷凝蒸汽获得的。在这些条件下，凝结的水分子的流动性不足，无法松弛成热力学上更稳定的结晶冰形式。因此，非晶冰为微观结构由缩合动力学而非热力学控制的玻璃提供了一个有吸引力的模型。Buch博士将使用计算机模拟和分析理论相结合的方法来比较这种非晶冰和晶体冰（立方冰）的振动特性。作为本研究的另一个目标，将构建一个改进的冷凝水柔性电位，并用于分析非晶冰和立方冰的振动。

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.