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

Janet Del贝内和Meredith Jordan得到了NSF理论与计算化学项目和国际项目部的资助。 振动的非谐处理对于理解和归属氢键复合物的复杂红外光谱是必要的，其中氢键质子执行大振幅运动。 这项研究将发展和扩展非谐性的精确处理，也将研究基质对氢键复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系统的性质。尽管进行了广泛的研究，但关于实验红外光谱的意义和解释以及关于氢键特征的理论理解，仍然存在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，用于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.