Liquid tin tetrachloride: a Monte Carlo simulatin study

Rocha Willian R.

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Liquid tin tetrachloride: a Monte Carlo simulatin study

机译：液态四氯化锡：蒙特卡洛模拟研究

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A simple five-site intermolecular potential function has been derived to reproduce the results from high-level ab inito calculations of the gas-phase interaction energy for SnCl_4. This adjusted intermolecular potential was used in a Monte Carlo statistical mechanical simulation of the liquid at a temperature of 25~(o)C and a pressure of 1 atm. The structural results, preented as a radial distribution function, reveal that in the first solvation shell each SnCl_4 molecule is surrounded by twelve nearest neighbours. These results, as well as thermodynamical properties, are in good agreement with experimental findings.

机译：推导了一个简单的五位分子间势函数，以重现SnCl_4气相相互作用能的高水平从头计算。将该调节后的分子间电势用于温度为25°C，压力为1个大气压的蒙特卡洛统计力学模拟中。结构结果以径向分布函数的形式显示，在第一个溶剂化壳中，每个SnCl_4分子被十二个最近的邻居包围。这些结果以及热力学性质与实验结果非常吻合。

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《Chemical Physics Letters》 |2000年第6期|共7页
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Rocha Willian R.;
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正文语种 eng
中图分类物理化学（理论化学）、化学物理学;
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1. Liquid tin tetrachloride: a Monte Carlo simulatin study [J] . Rocha Willian R. Chemical Physics Letters . 2000,第5a6期

机译：液态四氯化锡：蒙特卡洛模拟研究
2. Liquid tin tetrachloride: a Monte Carlo simulation study [J] . Willian R. Rocha, Katia J. De Almeida, Wagner B. De Almeida Chemical Physics Letters . 1999,第5a6期

机译：液态四氯化锡：蒙特卡洛模拟研究
3. ORIENTATIONAL CORRELATION IN LIQUID AND AMORPHOUS CARBON TETRACHLORIDE - A REVERSE MONTE CARLO STUDY [J] . Jedlovszky P. The Journal of Chemical Physics . 1997,第18期

机译：液态和非晶态四氯化碳的方向相关性-反向蒙特卡洛研究
4. Dynamic Monte Carlo Simulatin and dielectric Measurements of he Effect of Pore Size on Glass Transition Temperature and the State of the Glass [C] . N.Haralampus, J.P.Northrop, C.Scordalakes, National meeting of the American Chemical Society . 1998

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Liquid tin tetrachloride: a Monte Carlo simulatin study

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