SEARCH

SEARCH BY CITATION

Keywords:

  • nonlinear optical properties;
  • solvent effects;
  • hyperpolarizability;
  • polarizable continuum model;
  • finite field method;
  • quantum-mechanical/MM

The static second hyperpolarizability γ of the complexes composed of open-shell singlet 1,3-dipole molecule involving a boron atom and a water molecule in aqueous phase are investigated by the finite-field (FF) method combined with a standard polarized continuum model (PCM) and with a newly proposed unbiased PCM (UBPCM). On the basis of the comparison with the results calculated by the FF method using the full quantum and the quantum-mechanical/molecular-mechanical and molecular-dynamics (QM/MM-MD) treatments, the present FF-UBPCM method is demonstrated to remedy the artificial overestimation of the γ caused by standard FF-PCM calculations and to well reproduce the FF-QM/MM-MD and FF-full-QM results with much lower costs. © 2013 Wiley Periodicals, Inc.