Title

Predictions Of Two Photon Absorption Profiles Using Time-Dependent Density Functional Theory Combined With Sos And Ceo Formalisms

Keywords

Conjugated chromophores; Coupled electronic oscillators; Structure-activity relationship; Sum over states; Tamm-Dancoff approximation; Time-dependent density functional theory; Two-photon absorption

Abstract

Two-photon absorption (2PA) and subsequent processes may be localized in space with a tightly focused laser beam. This property is used in a wide range of applications, including three dimensional data storage. We report theoretical studies of 5 conjugated chromophores experimentally shown to have large 2PA cross-sections. We use the Time Dependent Density Functional Theory (TD-DFT) to describe the electronic structure. The third order coupled electronic oscillator formalism is applied to calculate frequency-dependent second order hyperpolarizability. Alternatively, the sum over states formalism using state-to-state transition dipoles provided by the a posteriori Tamm-Dancoff approximation is employed. It provides new venues for qualitative interpretation and rational design of 2PA chromophores. © 2009 Springer Berlin Heidelberg.

Publication Date

9-17-2009

Publication Title

Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)

Volume

5545 LNCS

Issue

PART 2

Number of Pages

179-188

Document Type

Article; Proceedings Paper

Personal Identifier

scopus

DOI Link

https://doi.org/10.1007/978-3-642-01973-9_20

Socpus ID

70149087752 (Scopus)

Source API URL

https://api.elsevier.com/content/abstract/scopus_id/70149087752

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