The electronic spectrum of N-methylacetamide in aqueous solution: a sequential Monte Carlo/quantum mechanical study
WR Rocha, KJ De Almeida, K Coutinho… - Chemical physics letters, 2001 - Elsevier
Sequential Monte Carlo/quantum mechanical (S-MC/QM) calculations are performed to
study the solvent effects on the electronic transitions of N-methylacetamide (NMA) in
aqueous solution. Full quantum mechanical INDO/CIS calculations are performed in the
super-molecular clusters generated by Monte Carlo (MC) simulation. The largest calculation
involves the ensemble average of 75 quantum mechanical results obtained with the NMA
solute surrounded by 150 water solvent molecules. After extrapolation to the bulk limit we …
study the solvent effects on the electronic transitions of N-methylacetamide (NMA) in
aqueous solution. Full quantum mechanical INDO/CIS calculations are performed in the
super-molecular clusters generated by Monte Carlo (MC) simulation. The largest calculation
involves the ensemble average of 75 quantum mechanical results obtained with the NMA
solute surrounded by 150 water solvent molecules. After extrapolation to the bulk limit we …