The hyperpolarizability of the tricyanomethanide molecular ion in solution

✍ Scribed by Yi Luo; Amary Cesar; Hans Ågren

• Book ID: 103034212
• Publisher: Elsevier Science
• Year: 1996
• Tongue: English
• Weight: 627 KB
• Volume: 252
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(96)00167-4

✦ Synopsis

Considering the tricyanomethanide ion [C(Cbl)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 feld 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.