Hofer Thomas S, Weiss Alexander K H, Randolf Bernhard R, Rode Bernd M
Theoretical Chemistry Division, Institute of General, Inorganic and Theoretical Chemistry, University of Innsbruck, Innrain 52a, A-6020 Innsbruck, Austria.
Chem Phys Lett. 2011 Aug;512(4-6):139-145. doi: 10.1016/j.cplett.2011.05.060.
Based on a series of ab initio quantum mechanical charge field molecular dynamics (QMCF MD) simulations, the broad spectrum of structural and dynamical properties of hydrates of trivalent and tetravalent ions is presented, ranging from extreme inertness to immediate hydrolysis. Main group and transition metal ions representative for different parts of the periodic system are treated, as are 2 threefold negatively charged anions. The results show that simple predictions of the properties of the hydrates appear impossible and that an accurate quantum mechanical simulation in cooperation with sophisticated experimental investigations seems the only way to obtain conclusive results.
基于一系列从头算量子力学电荷场分子动力学（QMCF MD）模拟，展示了三价和四价离子水合物广泛的结构和动力学性质，范围从极端惰性到快速水解。处理了代表周期表不同部分的主族和过渡金属离子，以及2种三价带负电荷的阴离子。结果表明，对水合物性质进行简单预测似乎是不可能的，与精密实验研究相结合进行精确的量子力学模拟似乎是获得确凿结果的唯一途径。
