title: The static polarizability and first hyperpolarizability of the water trimer anion: ab initio study.
abstract: 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.
authors.affiliation: 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
authors.forename: Wei
authors.initials: W
authors.lastname: Chen
authors.forename: Zhi-Ru
authors.initials: ZR
authors.lastname: Li
authors.forename: Di
authors.initials: D
authors.lastname: Wu
authors.forename: Feng-Long
authors.initials: FL
authors.lastname: Gu
authors.forename: Xi-Yun
authors.initials: XY
authors.lastname: Hao
authors.forename: Bing-Qiang
authors.initials: BQ
authors.lastname: Wang
authors.forename: Ru-Jiao
authors.initials: RJ
authors.lastname: Li
authors.forename: Chia-Chung
authors.initials: CC
authors.lastname: Sun