Accelerating the Calculation of Solute-Solvent Interaction Energies through Systematic Molecular Fragmentation.
J Phys Chem A
; 123(39): 8476-8484, 2019 Oct 03.
Article
en En
| MEDLINE
| ID: mdl-31509417
ABSTRACT
The method of systematic molecular fragmentation by annihilation (SMFA) is modified to apply to the interaction energy between a solute and solvent, where the solute is a pair of reacting molecules. For NH3 + CH3Cl as the solute, it is shown that SMFA can estimate (to chemical accuracy) the average binding energy of the solute in large water clusters containing up to 160 water molecules, at an appropriate level of electronic structure theory. The SMFA calculation can be carried out in a computation time that makes it feasible to estimate the solvation contribution to free energies of activation and reaction by ensemble averaging.
Texto completo:
1
Colección:
01-internacional
Base de datos:
MEDLINE
Idioma:
En
Revista:
J Phys Chem A
Asunto de la revista:
QUIMICA
Año:
2019
Tipo del documento:
Article
País de afiliación:
Australia