Finite‐field method with unbiased polarizable continuum model for evaluation of the second hyperpolarizability of an open‐shell singlet molecule in solvents | Zendy

Inui Tomoya | Zendy; Shigeta Yasuteru | Zendy; Okuno Katsuki | Zendy; Baba Takeshi | Zendy; Kishi Ryohei | Zendy; Nakano Masayoshi | Zendy

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Finite‐field method with unbiased polarizable continuum model for evaluation of the second hyperpolarizability of an open‐shell singlet molecule in solvents

Author(s) -

Inui Tomoya,

Shigeta Yasuteru,

Okuno Katsuki,

Baba Takeshi,

Kishi Ryohei,

Nakano Masayoshi

Publication year - 2013

Publication title -

journal of computational chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.907

H-Index - 188

eISSN - 1096-987X

pISSN - 0192-8651

DOI - 10.1002/jcc.23395

Subject(s) - hyperpolarizability , singlet state , polarizability , dipole , open shell , molecule , chemistry , atom (system on chip) , molecular physics , quantum , computational chemistry , physics , atomic physics , quantum mechanics , computer science , embedded system , excited state

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.

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