Laboratorio di Spettroscopia Molecolare, Dipartimento di Chimica, Università di Firenze, Via della Lastruccia 3, 50019 Sesto Fiorentino, Firenze, Italia, and European Laboratory for Nonlinear Spectroscopy (LENS), via Nello Carrara 1, 50019 Sesto Fiorentino, Firenze, Italia.
J Chem Theory Comput. 2008 Jan;4(1):156-63. doi: 10.1021/ct700209v.
Ab initio Car-Parrinello molecular dynamics simulations have been performed in order to investigate the solvation properties of Mg(2+) and Ca(2+) in fully deuterated methanol solution to better understand polarization effects induced by the ions. Charge transfer and dipole moment calculations have been performed to give more detailed insight on the role of the electronic reorganization and its effect on the first solvation shell stability. The perturbation of the methanol H-bond network has been investigated.
为了更好地理解离子引起的极化效应，进行了从头算 Car-Parrinello 分子动力学模拟，以研究完全氘代甲醇溶液中 Mg(2+)和 Ca(2+)的溶剂化性质。进行了电荷转移和偶极矩计算，以更深入地了解电子重排的作用及其对第一溶剂化壳稳定性的影响。还研究了甲醇氢键网络的扰动。
