Enhancement of the second hyperpolarizability by dσ electrons in one-dimensional tetrametallic transition-metal systems

被引：8

作者：

Fukui, Hitoshi ^{[1
]}

Nakano, Masayoshi ^{[1
]}

Champagne, Benoit ^{[2
]}

机构：

[1] Osaka Univ, Grad Sch Engn Sci, Dept Mat Engn Sci, Toyonaka, Osaka 5608531, Japan

[2] Fac Univ Notre Dame Paix, Chim Theor Lab, B-5000 Namur, Belgium

来源：

CHEMICAL PHYSICS LETTERS | 2012年 / 527卷

基金：

日本学术振兴会;

关键词：

NONLINEAR-OPTICAL PROPERTIES; AB-INITIO PSEUDOPOTENTIALS; COMPLEXES; DIMERS; BONDS; POLARIZABILITIES; CHARACTER; TETRAMERS; DIPOLE; GAMMA;

D O I：

10.1016/j.cplett.2012.01.020

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：

The second hyperpolarizabilities (gamma) of the one-dimensional Cr(II) and Mo(II) tetrametallic systems are investigated by focusing on their dependences on the open-shell singlet characters and by comparing with those of their dimetallic analogs. Significant enhancements of gamma are observed in tetrametallic systems, which are attributed to the d sigma electrons with an intermediate open-shell character. The present results enable us to extend the concept of 'sigma-dominant third-order NLO' obtained in dimetallic transition-metal systems to general one-dimensional polymetallic systems. (C) 2012 Elsevier B. V. All rights reserved.

引用

页码：11 / 15

页数：5

共 49 条

[1] ENERGY-ADJUSTED ABINITIO PSEUDOPOTENTIALS FOR THE 2ND AND 3RD ROW TRANSITION-ELEMENTS
ANDRAE, D
HAUSSERMANN, U
DOLG, M
STOLL, H
PREUSS, H
[J]. THEORETICA CHIMICA ACTA, 1990, 77 (02): : 123 - 141
[2] Bera JK, 2002, ANGEW CHEM INT EDIT, V41, P4453, DOI 10.1002/1521-3773(20021202)41:23<4453::AID-ANIE4453>3.0.CO
[3] 2-1
[4] Analysing the chromium-chromium multiple bonds using multiconfigurational quantum chemistry
Brynda, Marcin
Gagliardi, Laura
Roos, Bjoern O.
[J]. CHEMICAL PHYSICS LETTERS, 2009, 471 (1-3) : 1 - 10
[5] Basis set and electron correlation effects on the polarizability and second hyperpolarizability of model open-shell π-conjugated systems -: art. no. 114315
Champagne, B
Botek, E
Nakano, M
Nitta, T
Yamaguchi, K
[J]. JOURNAL OF CHEMICAL PHYSICS, 2005, 122 (11)
[6] Unusual Interchromophoric Interactions in β,β′ Directly and Doubly Linked Corrole Dimers: Prohibited Electronic Communication and Abnormal Singlet Ground States
Cho, Sung
Lim, Jong Min
Hiroto, Satoru
Kim, Pyosang
Shinokubo, Hiroshi
Osuka, Atsuhiro
Kim, Dongho
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2009, 131 (18) : 6412 - 6420
[7] ABINITIO CALCULATIONS OF POLARIZABILITIES AND 2ND HYPERPOLARIZABILITIES OF ORGANIC-MOLECULES WITH EXTENDED PI-ELECTRON CONJUGATION
CHOPRA, P
CARLACCI, L
KING, HF
PRASAD, PN
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1989, 93 (20) : 7120 - 7130
[8] ELECTRIC DIPOLE POLARIZABILITY OF ATOMS BY HARTREE-FOCK METHOD .I. THEORY FOR CLOSED-SHELL SYSTEMS
COHEN, HD
ROOTHAAN, CC
[J]. JOURNAL OF CHEMICAL PHYSICS, 1965, 43 (10) : S034 - +
[9] Cotton F. A., 2005, MULTIPLE BONDS METAL, V3rd
[10] ENERGY-ADJUSTED ABINITIO PSEUDOPOTENTIALS FOR THE 1ST-ROW TRANSITION-ELEMENTS
DOLG, M
WEDIG, U
STOLL, H
PREUSS, H
[J]. JOURNAL OF CHEMICAL PHYSICS, 1987, 86 (02) : 866 - 872

← 1 2 3 4 5 →