Vibrational Spectra of Isotopic Ice Mixtures

维多利亚·布赫博士得到了理论和计算化学计划的资助，对同位素冰混合物的振动光谱进行理论研究。这些研究将更详细地了解无定形和结晶冰的不同寻常的结构特性。在这项研究中，布赫博士将对无定形冰的振动光谱进行理论研究，无定形冰是通过在100K以下的温度下缓慢凝结蒸汽而获得的。在这种情况下，冷凝的水分子不能充分移动，无法松弛成热力学上更稳定的结晶冰形式。因此，无定形冰为玻璃提供了一个有吸引力的模型，其微观结构由冷凝动力学而不是热力学控制。布赫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类型的无定形冰和结晶(立方体)冰的振动特性。作为这项研究的另一个目标，将构建一个改进的冷凝水的弹性势能，并用于分析无定形冰和立方冰的振动。

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.