首页|Systematic preparation method of a molecular model explicitly describing electron distributions for halogen bonds
Systematic preparation method of a molecular model explicitly describing electron distributions for halogen bonds
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NSTL
Elsevier
We previously proposed a molecular model that explicitly describes electron distributions for the treatment of halogen bonds using the sum of squares of functions expanded by Gaussian functions. This study proposes a systematic preparation method for this model. The models are constructed using the density fitting method. The fitting parameters for the exchange repulsion and polarization terms are systematically determined based on the energy decomposition. We demonstrate that the constructed H2O and Br-2 models accurately reproduce the intermolecular halogen bonds. The interaction energies and their decompositions are in accordance with those obtained by the CCSD(T)/aug-cc-pVQZ calculations.
Potential functionMolecular mechanicsElectron distributionab initio force fieldINTERMOLECULAR INTERACTION ENERGIESFRAGMENT POTENTIAL METHODFORCE-FIELDDYNAMICSCOMPLEXESMECHANICS
NSTL
Elsevier
