论文标题
探索从MHz到红外的模拟水的吸收光谱
Exploring the Absorption Spectrum of Simulated Water from MHz to the Infrared
论文作者
论文摘要
从经典和密度功能理论分子动力学模拟数据计算出300 K处的液态水的吸收光谱，它们从1 MHz到数百个THz，与实验数据Qualitativley息息相关，并在整个范围内都吻合，包括IR模式，Microtovave Peak和Intermediate peak和Intermediate THZ Bands。由于分子的重新定位和诱导的分子内偶极矩的变化，光谱分解为单分子和集体成分以及成分。这些分解为20和5 thz的库和翻译（氢键拉伸）带的动作提供了新的启示：供体质子和受体孤对电子之间的相互作用对于在图书馆和翻译方案中的线形状以及室内和室外库库模型中都很重要。
Absorption spectra of liquid water at 300 K are calculated from both classical and density functional theory molecular dynamics simulation data, which together span from 1 MHz to hundreds of THz, agreeing well with experimental data qualitativley and quantitavely over the entire range, including the IR modes, the microwave peak, and the intermediate THz bands. The spectra are decomposed into single-molecular and collective components as well as into components due to molecular reorientations and changes in induced intramolecular dipole moments. These decompositions shed new light on the motions underlying the librational and translational (hydrogen-bond stretch) bands at 20 and 5 THz respectively: interactions between donor protons and acceptor lone pair electrons are shown to be important for the line shape in both librational and translational regimes, and in- and out-of-phase librational dimer modes are observed and explored.
