The static polarizability and first hyperpolarizability of the water trimer anion:Ab initiostudy

Autor:	Di Wu, Xi-Yun Hao, Chia-Chung Sun, Zhi-Ru Li, Wei Chen, Rujiao Li, Bing-Qiang Wang, Fenglong Gu
Rok vydání:	2004
Předmět:	Alkalide Binding energy Ab initio General Physics and Astronomy Hyperpolarizability Trimer Ion chemistry.chemical_compound Crystallography chemistry Polarizability Ab initio quantum chemistry methods Computational chemistry Physical and Theoretical Chemistry
Zdroj:	The Journal of Chemical Physics. 121:10489-10494
ISSN:	1089-7690 0021-9606
DOI:	10.1063/1.1811609
Popis:	This work predicts the extraordinary hyperpolarizability of inorganic clusters: two water trimer anions. The first hyperpolarizabilities of (H2O-)(3) are considerable, beta(0)=1.715 x 10(7) a.u. for configuration A and beta(0)=1.129 x 10(7) a.u. for configuration B at MP2/d-aug-cc-pVDZ+x level. The first hyperpolarizabilities of (H2O-)(3) (configuration A) and related systems [(H2O)(3) and (H2O)(3)F-] are compared at the MP2/d-aug-cc-pVDZ+x level. These results are beta(0)=1.715 x 10(7) a.u. for (H2O-)(3), beta(0)=35 a.u. for (H2O)(3) [the neutral core of (H2O-)(3)], and beta(0)=46 a.u. for (H2O)(3)F-). Comparing the beta(0) values of related systems, we find that the dipole-bound excess electron is the key factor in the extraordinary first hyperpolarizability of (H2O-)(3) species. It will provide a future in the development of some materials with the excess electron (e.g., electrides) that exhibit large nonlinear optical response.
Databáze:	OpenAIRE
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