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The solvent effect on the acidities of haloacetic acids in aqueous solution. A RISM-SCF study

✍ Scribed by Masaaki Kawata; Seiichiro Ten-no; Shigeki Kato; Fumio Hirata

Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
451 KB
Volume
240
Category
Article
ISSN
0009-2614

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πŸ“œ SIMILAR VOLUMES

A hybrid approach for the solvent effect
A hybrid approach for the solvent effect on the electronic structure of a solute based on the RISM and Hartree-Fock equations
✍ Seiichiro Ten-no; Fumio Hirata; Shigeki Kato πŸ“‚ Article πŸ“… 1993 πŸ› Elsevier Science 🌐 English βš– 502 KB

A new approach is proposed to evaluate the solvent effect upon the electronic structure of a solute molecule in the liquid phase. The Hartrce-Fock and the extended reference interaction site model integral equations are solved in a self-consistent manner to simultaneously optimize the electronic str