The simple points charged(SPC) three-site model was adopted for H_2O molecule,the potassium ion was treated as hard sphere,and a rigid four-site model was adopted for the nitrate ion.
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- 水分子采用簡(jiǎn)單點(diǎn)電荷(SPC)三節點(diǎn)模型,鉀離子被看作帶電硬球,硝酸根離子采用剛性四節點(diǎn)模型,同時(shí)考慮節點(diǎn)間的庫侖長(cháng)程作用和L-J相互作用,對庫侖長(cháng)程作用采用EWALD求和方法進(jìn)行計算。
