Pagliai Marco, Cardini Gianni, Schettino Vincenzo
Laboratorio di Spettroscopia Molecolare, Dipartimento di Chimica, Università di Firenze, Via della Lastruccia 3, 50019 Sesto Fiorentino, Firenze, Italy.
J Phys Chem B. 2005 Apr 21;109(15):7475-81. doi: 10.1021/jp050428q.
Car-Parrinello molecular dynamics simulations have been performed on Li(+) and Cl(-) in fully deuterated liquid methanol. The results have been compared with available experimental and theoretical data. It has been found that the lithium cation has a stable tetrahedral coordination, whereas the chloride anion presents an average coordination number of 3.56. The polarization effects induced by the ion on the solvent have been analyzed in terms of Wannier function centers. Particular attention has been devoted to the charge transfer, which is particularly important in these types of systems. Evidence for the stability of the lithium cation solvent cage also has been found in the vibrational spectra.
在全氘代液态甲醇中对锂离子和氯离子进行了卡-帕里尼罗分子动力学模拟。将结果与现有的实验和理论数据进行了比较。发现锂阳离子具有稳定的四面体配位，而氯离子的平均配位数为3.56。根据万尼尔函数中心分析了离子对溶剂诱导的极化效应。特别关注了电荷转移，这在这类体系中尤为重要。在振动光谱中也发现了锂阳离子溶剂笼稳定性的证据。
