Determination of Gibbs Energies of Solvation of Monovalent Ions in Water, Methanol and Ethanol and Re-evaluation of the Interaction Energies
Determination of Gibbs Energies of Solvation of Monovalent Ions in Water, Methanol and Ethanol and Re-evaluation of the Interaction Energies
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水、甲醇和乙醇中单价离子溶剂化吉布斯能的测定以及相互作用能的重新评估
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发表时间：
2003
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通讯作者：
S. C. Lahiri
中科院分区：
文献类型：
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作者：
S. C. Lahiri
摘要本文测定了有或无（离子-偶极子、离子-四极子）相互作用项时，单价离子在水、甲醇和乙醇中溶剂化的单离子吉布斯能。文献中给出的差异很大的单离子值通常不包括相互作用项。相互作用项的计算方法需要重新评估。通常计算ΔG°t（H+）值的方法似乎有缺陷，文献中给出的ΔG°t（H+）值似乎过高。提出了一种计算ΔG°h或s（h +）的替代方法。
Abstract Single ion Gibbs energies of solvation of monovalent ions in water, methanol and ethanol with or without (ion-dipole, ion-quadrupole) interaction-terms have been determined. Widely different single ion values given in the literature usually do not include interaction terms. The method of calculation of interaction terms needs re-evaluation. The usual methods of calculation of ΔG°t(H+) values appear to be defective and ΔG°t(H+) values given in the literature appear to be too high. An alternative approach for the calculation of ΔG°h or s(H+) is suggested.