Finite-field method with unbiased polarizable continuum model for evaluation of the second hyperpolarizability of an open-shell singlet molecule in solvents
Article first published online: 1 AUG 2013
Copyright © 2013 Wiley Periodicals, Inc.
Journal of Computational Chemistry
Volume 34, Issue 27, pages 2345–2352, 15 October 2013
How to Cite
How to cite this article: J. Comput. Chem. 2013, 34, 2345–2352. DOI: 10.1002/jcc.23395, , , , , .
- Issue published online: 19 SEP 2013
- Article first published online: 1 AUG 2013
- Manuscript Accepted: 7 JUL 2013
- Manuscript Revised: 3 JUL 2013
- Manuscript Received: 7 MAY 2013
- Japan Society for the Promotion of Science (JSPS) [Grant-in-Aid for Scientific Research (A)] . Grant Number: 25248007
- Japan Society for the Promotion of Science [Grant-in-Aid for Scientific Research on Innovative Areas (MEXT)] . Grant Number: A24109002a
- Strategic Programs for Innovative Research (SPIRE) (MEXT)
- Computational Materials Science Initiative (CMSI)
- Grant-in-Aid for Young Scientists A . Grant Number: 22685003
- Scientific Research on Innovative Areas . Grant Number: 25104716
- nonlinear optical properties;
- solvent effects;
- polarizable continuum model;
- finite field method;
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.