Cu~+ in Liquid Ammonia and in Water: Intermolecular Potential Function and Monte Carlo Simulation

Harno D. Pranowo; A. H. Bambang Setiaji; Bernd M. Rode

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Cu~+ in Liquid Ammonia and in Water: Intermolecular Potential Function and Monte Carlo Simulation

机译：液氨和水中的Cu〜+：分子间势函数和蒙特卡罗模拟

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The solvation structure of Cu~+ in water and in liquid ammonia has been investigated using the Metropolis Monte Carlo method. The systems consisting of one Cu~+ in 215 solvent molecules have been simulated at a temperature of 240 K for ammonia and 298 K for water, respectively. Cu~+-ammonia and Cu~+-water pair potentials have been newly developed based on ab initio calculations of double-#zeta# quality. Structural properties were investigated by means of radial distribution functions and their running integration numbers, leading for the first solvation shell to an average coordination number 6 and Cu-N distance of 2.20 A in ammonia, and to number 6 and Cu-O distance of 2.20 A in water. The RDFs, coordination number distributions, and pair interaction energy distribution analyses indicate that ligand exchange reactions take place more easily in water than in liquid ammonia.

机译：利用Metropolis Monte Carlo方法研究了Cu〜+在水和液氨中的溶剂化结构。由215个溶剂分子中的一个Cu〜+组成的系统已分别在240 K的温度下对氨和298 K的温度下进行了模拟。基于双zeta＃质量的从头算，新开发了Cu〜+氨和Cu〜+-水对电势。通过径向分布函数及其运行积分值研究了结构性能，导致第一个溶剂化壳在氨中的平均配位数为6，Cu-N距离为2.20 A，而配位数为6，Cu-O距离为2.20 A在水中。 RDF，配位数分布和对相互作用能分布分析表明，配体交换反应在水中比在液氨中更容易发生。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |1999年第50期|共6页
作者
Harno D. Pranowo; A. H. Bambang Setiaji; Bernd M. Rode;
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中图分类物理化学（理论化学）、化学物理学;
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1. Cu~+ in Liquid Ammonia and in Water: Intermolecular Potential Function and Monte Carlo Simulation [J] . Harno D. Pranowo, A. H. Bambang Setiaji, Bernd M. Rode The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 1999,第50期

机译：液氨和水中的Cu〜+：分子间势函数和蒙特卡罗模拟
2. Thermodynamic Properties of Vapor-Liquid Equilibria from Monte-Carlo Simulation using ab initio Intermolecular Potentials of Systems H2-H2 and F2-F2 [J] . Pham VanTat, Ulrich K.Deiters Zeitschrift fur Physikalische Chemie: International Journal of Research in Physical Chemistry and Chemical Physics . 2019,第4期

机译：Monte-Carlo仿真的热力学性能使用Systems H2-H2和F2-F2的AB Initio分子间潜力从Monte-Carlo仿真
3. On the solvation of lithium ions in liquid ammonia: Monte Carlo simulations with a three-body potential [J] . Honnongbua S. Chemical Physics Letters . 1998,第5a6期

机译：关于液态氨中锂离子的溶剂化：具有三体电势的蒙特卡洛模拟
4. Optimization of Intermolecular Interaction Potential Energy Parameters for Monte-Carlo and Molecular Dynamics Simulations [C] . Dragan Sahpaski, Ljupco Pejov, Anastas Misev International conference on large-scale scientific computing . 2012

机译：蒙特卡洛分子间相互作用势能参数的优化和分子动力学模拟
5. A MONTE CARLO NORMAL-COORDINATE ANALYSIS TREATMENT OF INTERMOLECULAR VIBRATIONS IN LIQUID WATER. [D] . BANDEKAR, JAGDEESHCHANDRA NARAYANRAO. 1973

机译：蒙特卡洛法标准坐标分析法处理液体中的分子间振动。
6. The 3-Attractor Water Model: Monte-Carlo Simulations with a New Effective 2-Body Potential (BMW) [O] . Yuri G. Bushuev, Svetlana V. Davletbaeva, Francis Muguet 2003

机译：3-吸引水模型：具有新有效二体势（BMW）的蒙特卡洛模拟
7. Ab initio calculation of intermolecular potentials, prediction of second virial coefficients for dimers H2-H2, H2-O2, F2-F2 and H2-F2, and Monte Carlo simulations of the vapor-liquid equilibria for hydrogen and fluorine [O] . Pham Van Tat 2006

机译：从头算出分子间的电位，预测二聚体H2-H2，H2-O2，F2-F2和H2-F2的第二维里系数，以及氢和氟的气液平衡的蒙特卡罗模拟

Cu~+ in Liquid Ammonia and in Water: Intermolecular Potential Function and Monte Carlo Simulation

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