The static polarizability and first hyperpolarizability of the water trimer anion: ab initio study.
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.
Chen
Wei
W
State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Jiefang Road 119, Changchun 130023, People's Republic of China. lzr@mail.jlu.edu.cn
Li
Zhi-Ru
ZR
Wu
Di
D
Gu
Feng-Long
FL
Hao
Xi-Yun
XY
Wang
Bing-Qiang
BQ
Li
Ru-Jiao
RJ
Sun
Chia-Chung
CC