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

被引：120

作者：

Chen, W

Li, ZR

Wu, D

Gu, FL

Hao, XY

Wang, BQ

Li, RJ

Sun, CC

机构：

[1] Jilin Univ, Inst Theoret Chem, State Key Lab Theoret & Computat Chem, Changchun 130023, Peoples R China

[2] Hiroshima Univ, Grad Sch Sci, Dept Chem, Higashihiroshima 7398526, Japan

[3] Japan Sci & Technol Agcy, PRESTO Grp, Kawaguchi, Saitama 3320012, Japan

来源：

JOURNAL OF CHEMICAL PHYSICS | 2004年 / 121卷 / 21期

关键词：

D O I：

10.1063/1.1811609

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

This work predicts the extraordinary hyperpolarizability of inorganic clusters: two water trimer anions. The first hyperpolarizabilities of (H2O)(3)(-) are considerable, beta(0)=1.715x10(7) a.u. for configuration A and beta(0)=1.129x10(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)=1.715x10(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. (C) 2004 American Institute of Physics.

引用

页码：10489 / 10494

页数：6

共 50 条

[21] AB-INITIO POLARIZABILITY STUDY OF POLYPYRROLE
TOTO, JL
TOTO, TT
DEMELO, CP
ROBINS, KA
JOURNAL OF CHEMICAL PHYSICS, 1995, 102 (20): : 8048 - 8052
[22] BSSE effects on the static dipole polarizability and first dipole hyperpolarizability of diclofenac sodium
Kenawi, Ihsan M.
Kamel, Aladin H.
Hilal, Rifaat H.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2008, 851 (1-3): : 46 - 53
[23] Ab initio and density functional theory calculations of the dipole polarizability and the second dipole hyperpolarizability of benzene
Soscún, H
Hernández, J
Escobar, R
Toro-Mendoza, C
Alvarado, Y
Hinchliffe, A
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2002, 90 (02) : 497 - 506
[24] Ab initio prediction of extremely large first hyperpolarizability of polyphosphaacetylene and polyphosphasilyne
Zhang, DY
Pouchan, C
Perpète, EA
Jacquemin, D
CHEMICAL PHYSICS LETTERS, 2005, 416 (4-6) : 277 - 281
[25] An ab initio study of the interaction in dimethylamine dimer and trimer
Cabaleiro-Lago, EM
Ríos, MA
JOURNAL OF CHEMICAL PHYSICS, 2000, 113 (21): : 9523 - 9531
[26] An ab initio study of tunneling splittings in the water trimer -: art. no. 044302
Takahashi, M
Watanabe, Y
Taketsugu, T
Wales, DJ
JOURNAL OF CHEMICAL PHYSICS, 2005, 123 (04):
[27] An ab initio prediction of the extraordinary static first hyperpolarizability for the electron-solvated cluster (FH)2{e}(HF)
Li, Y
Li, ZR
Wu, D
Li, RY
Hao, XY
Sun, CC
JOURNAL OF PHYSICAL CHEMISTRY B, 2004, 108 (10): : 3145 - 3148
[28] Semi empirical and ab initio methods for calculation of polarizability (α) and the hyperpolarizability (β) of fluorenyl molecular system:: a comparative investigation
de Silva, KMN
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2005, 725 (1-3): : 243 - 246
[29] Ab initio variational calculation of dynamic polarizabilities and hyperpolarizabilities - I. Polarizability and quadratic hyperpolarizability of water, carbon monoxide and hydrogen fluoride
Lembarki, A
Barbier, C
Lemaire, P
Svendsen, EN
CHEMICAL PHYSICS, 1998, 232 (03) : 343 - 352
[30] Ab initio studies of static dipole polarizability of the polymeric beryllium hydride chain
Abdurahman, A
JOURNAL OF PHYSICAL CHEMISTRY A, 2003, 107 (51): : 11547 - 11552

← 1 2 3 4 5 →