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应用 ABEEMσπ 极化力场[1,2],对Zn2+水溶液体系进行分子动力学模拟,探讨Zn2+的配位微结构和配体水交换反应。水分子模型采用ABEEM-7P 精细水模型。
应用ABEEMσπ极化力场对Zn2+水溶液配位微结构和水交换反应进行分子动力学模拟研究
【摘 要】
：
应用 ABEEMσπ 极化力场[1,2],对Zn2+水溶液体系进行分子动力学模拟,探讨Zn2+的配位微结构和配体水交换反应。水分子模型采用ABEEM-7P 精细水模型。
【机 构】
：
辽宁师范大学化学化工学院,辽宁 大连116029
【出 处】
：
第十三届全国量子化学会议
【发表日期】
：
2017年10期
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