An Ab Initio Study of Vibrational Anharmonicity and Matrix Effects on Hydrogen-Bonded Complexes

珍妮特·德尔贝内和梅雷迪思·乔丹得到了理论和计算化学项目以及美国国家科学基金会国际项目部的资助。振动的非简谐处理是理解和指认氢键络合物的复杂红外光谱的必要条件，氢键质子在这些络合物中发生大幅运动。这项研究将发展和扩展对非谐性的精确处理，并将考察基质对氢键络合物红外光谱的影响。氢键决定了从凝聚水到复杂生物分子的各种体系的性质。尽管进行了广泛的研究，但对于实验红外光谱的意义和解释，以及对氢键特征的理论理解，仍有一些重要的悬而未决的问题。这项工作将为科学界提供新的、更强大的工具来研究各种化学和生物系统中的氢键。

Janet Del Bene and Meredith Jordan are supported by a grant from the Theoretical and Computational Chemistry Program and the Division of International Programs at NSF. The anharmonic treatment of vibration is necessary to understand and assign the complex infrared spectra of hydrogen-bonded complexes in which the hydrogen-bonded proton excutes large-amplitude motion. This research will develop and extend the accurate treatment of anharmonicity, and will also investigate the effect of matrices on the infrared spectra of hydrogen-bonded complexes.Hydrogen bonding determines the properties of systems ranging from condensed water to complex biomolecules. Despite extensive studies, there are still important unresolved questions about the significance and interpretation of experimental infrared spectra and about the theoretical understanding of the hydrogen-bonding character. This work will provide the scientific community with new and more powerful tools for examining hydrogen bonding in a variety of chemical and biological systems.