In:
The Journal of Chemical Physics, AIP Publishing, Vol. 121, No. 21 ( 2004-12-01), p. 10489-10494
Abstract:
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 leve l. 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.
Type of Medium:
Online Resource
ISSN:
0021-9606
,
1089-7690
Language:
English
Publisher:
AIP Publishing
Publication Date:
2004
detail.hit.zdb_id:
3113-6
detail.hit.zdb_id:
1473050-9