The hyperpolarizability of the tricyanomethanide molecular ion in solution

Yi Luo; Amary Cesar; Hans Ågren

doi:10.1016/0009-2614(96)00167-4

The hyperpolarizability of the tricyanomethanide molecular ion in solution

Yi Luo^*
, Amary Cesar
, Hans Ågren

^*Corresponding author for this work

Linköping University

Research output: Contribution to journal › Article › peer-review

32 Scopus citations

Abstract

Considering the tricyanomethanide ion [C(CN)₃] as a prototype for octopole-like molecules we explore the solvent, correlation and frequency dependences of its polarizability and first hyperpolarizability using a reaction field response model with single-and multiconfigurational self-consistent wavefunctions. The convention problem of relating the hyperpolarizability obtained from the hyper-Rayleigh scattering technique and from computations is disentangled. The validity of the simplifying two-and three-state models for the hyperpolarizability are examined.

Original language	English
Pages (from-to)	389-397
Number of pages	9
Journal	Chemical Physics Letters
Volume	252
Issue number	5-6
DOIs	https://doi.org/10.1016/0009-2614(96)00167-4
State	Published - 19 Apr 1996
Externally published	Yes

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abstract = "Considering the tricyanomethanide ion [C(CN)3] as a prototype for octopole-like molecules we explore the solvent, correlation and frequency dependences of its polarizability and first hyperpolarizability using a reaction field response model with single-and multiconfigurational self-consistent wavefunctions. The convention problem of relating the hyperpolarizability obtained from the hyper-Rayleigh scattering technique and from computations is disentangled. The validity of the simplifying two-and three-state models for the hyperpolarizability are examined.",

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AU - Ågren, Hans

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N2 - Considering the tricyanomethanide ion [C(CN)3] as a prototype for octopole-like molecules we explore the solvent, correlation and frequency dependences of its polarizability and first hyperpolarizability using a reaction field response model with single-and multiconfigurational self-consistent wavefunctions. The convention problem of relating the hyperpolarizability obtained from the hyper-Rayleigh scattering technique and from computations is disentangled. The validity of the simplifying two-and three-state models for the hyperpolarizability are examined.

AB - Considering the tricyanomethanide ion [C(CN)3] as a prototype for octopole-like molecules we explore the solvent, correlation and frequency dependences of its polarizability and first hyperpolarizability using a reaction field response model with single-and multiconfigurational self-consistent wavefunctions. The convention problem of relating the hyperpolarizability obtained from the hyper-Rayleigh scattering technique and from computations is disentangled. The validity of the simplifying two-and three-state models for the hyperpolarizability are examined.

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DO - 10.1016/0009-2614(96)00167-4

M3 - 文章

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VL - 252

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JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 5-6

ER -

The hyperpolarizability of the tricyanomethanide molecular ion in solution

Abstract

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