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Computational Study on Protolytic Dissociation of HCl and HF in Aqueous Solution
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  • Computational Study on Protolytic Dissociation of HCl and HF in Aqueous Solution
  • Computational Study on Protolytic Dissociation of HCl and HF in Aqueous Solution
저자명
Kim. Chang Kon,Park. Byung Ho,Sohn. Chang Kook,Yu. Yu Hee,Kim. Chan Kyung
간행물명
Bulletin of the Korean Chemical Society
권/호정보
2014년|35권 4호|pp.1029-1035 (7 pages)
발행정보
대한화학회
파일정보
정기간행물|ENG|
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기타
이 논문은 한국과학기술정보연구원과 논문 연계를 통해 무료로 제공되는 원문입니다.
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기타언어초록

The protolytic dissociation process of hydrochloric acid (HCl) and hydrofluoric acid (HF) is studied using the B3LYP and MP2 methods with the 6-311+G(d,p) basis set in the gas phase and in aqueous solution. To study the phenomena in detail, discrete and discrete/continuum models were applied by placing water molecules in various positions around the acid. The dissociation process was studied using the thermodynamic cycle involving the structures optimized both in the gas phase and in aqueous solution and was analyzed with two key energy factors, relaxation free energy (${Delta}G_{Rex(g)}$) and solvation free energy (${Delta}G_s$). Based on the results, we could understand the dissociation mechanism and wish to propose the best way to study acid dissociation process using the CPCM methodology in aqueous solution.