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

Janet Del Bene和Meredith Jordan得到了美国国家科学基金会理论与计算化学项目和国际项目部的资助。对氢键质子进行大振幅运动的氢键配合物的红外光谱进行非调和处理是理解和分配的必要条件。本研究将发展和扩展非调和性的精确处理，并将研究基质对氢键配合物红外光谱的影响。氢键决定了从冷凝水到复杂生物分子等系统的性质。尽管进行了广泛的研究，但在实验红外光谱的意义和解释以及对氢键特征的理论认识方面仍有重要的未解决的问题。这项工作将为科学界提供新的和更强大的工具来检查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.