Scaling of the second hyperpolarisabilities of conjugated carbon systems: polyynes versus polyenes and fullerenes

被引：16

作者：

Buma, WJ

Fanti, M

Zerbetto, F

机构：

[1] Univ Amsterdam, Chem Phys Lab, NL-1018 WS Amsterdam, Netherlands

[2] Univ Bologna, Dipartimento Chim G Ciamician, I-40126 Bologna, Italy

来源：

CHEMICAL PHYSICS LETTERS | 1999年 / 313卷 / 3-4期

关键词：

D O I：

10.1016/S0009-2614(99)01088-X

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：

A Sum over Molecular Orbitals scheme with an ab initio 6-31G basis set is used to calculate the static second hyperpolarisabilities, gamma, of the eight linear polyynes ranging from C20H2 to C160H2. The values nearly parallel, with a negative offset, those obtained for the same number of carbons, N, for polyenes. In analogy with H(CH)(2n)H, gamma/N vs. N saturates for HC2nH at N similar to 50. Further comparison with the fullerenes is presented. (C) 1999 Elsevier Science B.V. All rights reserved.

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收藏

页码：426 / 430

页数：5

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