从MHz到红外探测模拟水的Absorption Spectrum
Exploring the Absorption Spectrum of Simulated Water from MHz to the Infrared
摘要：
利用经典和密度泛函理论动力学模拟数据计算了300 K下液态水的吸收光谱，计算范围从1 MHz到几百THz，在整个范围内，包括红外模式、微波峰和中间THz波段，与实验数据定性和定量吻合良好.光谱被分解成单分子和集体组件，以及由于分子重新取向和诱导分子内偶极矩的变化的组件。这些分解揭示了新的光在20和5太赫兹的librational和平移（氢键拉伸）带的运动基础上：供体质子和受体孤对电子之间的相互作用被证明是重要的线的形状在librational和平移制度，和在和出的相librational二聚体模式进行观察和探索。
英文摘要：
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.
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