Photorefraction with organometallic dipoles in helical environments: a computational study

• Unité de recherche: COST
• Numéro de projet: C01.0067
• Titre du projet anglais: Photorefraction with organometallic dipoles in helical environments: a computational study

Mots-clé (Anglais)

Helicene; nonlinear optics; polarizability; semiempirical methods; ab initio methods

Programme de recherche (Anglais)

COST-Action D14 - Functional Molecular Materials

Description succincte (Anglais)

See abstract

Autres indications (Anglais)

Full name of research-institution/enterprise: Université de Fribourg Institut de chimie inorganique et analytique

Partenaires et organisations internationales (Anglais)

A, B, CZ, DK, FIN, F, D, GR, H, IRL, I, NL, PL, P, E, CH, TR, GB

Résumé des résultats (Abstract) (Anglais)

Investigation of NLO Properties of Large Molecules by Linear Scaling Response Theory: Electric Polarizability, First and Second Hyperpolarizability by Perturbed Projection. A linear scaling method for calculation of the static ab-inito response within self-consistent field theory has been developed and applied to calculation of the static electric polarizability as well as for the 1st and 2nd hyperpolarizabilities, symbolized by the greek letters alpha, beta and gamma respectively. The method is based on density matrix perturbation theory by Niklasson and Challacombe, obtaining response functions directly via a perturbative approach to spectral projection. The accuracy and efficiency of the linear scaling method is demonstrated for a series of three-dimensional water clusters at the RHF/6-31G** level of theory. Locality of the response under a global electric field perturbation is numerically demonstrated by approximate exponential decay of derivative density matrix elements.

Références bases de données (Anglais)

Swiss Database: COST-DB of the State Secretariat for Education and Research Hallwylstrasse 4 CH-3003 Berne, Switzerland Tel. [phone] Swiss Project-Number: C01.0067