| Autor: |
Wei Chen, Zhi-Ru Li, Di Wu, Feng-Long Gu, Xi-Yun Hao, Bing-Qiang Wang, Ru-Jiao Li, Chia-Chung Sun |
| Předmět: |
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| Zdroj: |
Journal of Chemical Physics; Dec2004, Vol. 121 Issue 21, p10489-10494, 6p, 3 Diagrams, 5 Charts |
| Abstrakt: |
This work predicts the extraordinary hyperpolarizability of inorganic clusters: two water trimer anions. The first hyperpolarizabilities of (H2O)3- are considerable, β0=1.715×107 a.u. for configuration A and β0=1.129×107 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)3F-] are compared at the MP2/d-aug-cc-pVDZ+x level. These results are β0=1.715×107 a.u. for (H2O)3-, β0=35 a.u. for (H2O)3 [the neutral core of (H2O)3-], and β0=46 a.u. for (H2O)3F-. Comparing the β0 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. © 2004 American Institute of Physics. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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