Computational Study on Protolytic Dissociation of HCl and HF in Aqueous Solution 


Vol. 35,  No. 4, pp. 1029-1035, Apr.  2014
10.5012/bkcs.2014.35.4.1029


PDF
  Tumbnail

  Abstract

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 (ΔGRex(g)) and solvation free energy (ΔGs). 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.

  Statistics
Cumulative Counts from November, 2022
Multiple requests among the same browser session are counted as one view. If you mouse over a chart, the values of data points will be shown.


  Cite this article

[IEEE Style]

C. K. Kim, B. H. Park, C. K. Sohn, Y. H. Yu, C. K. Kim, "Computational Study on Protolytic Dissociation of HCl and HF in Aqueous Solution," Bulletin of the Korean Chemical Society, vol. 35, no. 4, pp. 1029-1035, 2014. DOI: 10.5012/bkcs.2014.35.4.1029.

[ACM Style]

Chang Kon Kim, Byung Ho Park, Chang Kook Sohn, Yu Hee Yu, and Chan Kyung Kim. 2014. Computational Study on Protolytic Dissociation of HCl and HF in Aqueous Solution. Bulletin of the Korean Chemical Society, 35, 4, (2014), 1029-1035. DOI: 10.5012/bkcs.2014.35.4.1029.

Search
(IN TITLE, AUTHOR, ABSTRACT,KEYWORDS)

Advanced Search ▼

POPULAR KEYWORDS
(TOP 10 KEYWORDS)

Recent Publications
(LAST 3 YEARS)

ISSN(Print) 0253-2964
ISSN(Online) 1229-5949