质子化水二聚体的动力学与红外光谱
化学物理
2007-08-05 v3 原子与分子团簇
摘要
通过全量子模拟报告了质子化水二聚体的动力学和红外吸收光谱。清晰识别了光谱活性质子转移运动与低频、大振幅扭转模式之间的强耦合，并解释了它们在团簇动力学中的作用。这些耦合是约1000 cm-1处特征双峰的原因，该特征此前未被理解并存在争议。该光谱特征已被重现、归属并解释。
引用
@article{arxiv.physics/0701292,
title = {Dynamics and Infrared Spectroscopy of the Protonated Water Dimer},
author = {Oriol Vendrell and Fabien Gatti and Hans-Dieter Meyer},
journal= {arXiv preprint arXiv:physics/0701292},
year = {2007}
}
备注
7 pages, 5 figures, accepted version in Angewandte Chemie. The content is the same as in older versions, the style was adapted to match the requirements of Ange. Chem