TY - GEN
T1 - Predictions of two photon absorption profiles using time-dependent density functional theory combined with SOS and CEO formalisms
AU - Tafur, Sergio
AU - Mikhailov, Ivan A.
AU - Belfield, Kevin D.
AU - Masunov, Artëm E.
PY - 2009
Y1 - 2009
N2 - 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.
AB - 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.
KW - Conjugated chromophores
KW - Coupled electronic oscillators
KW - Structure-activity relationship
KW - Sum over states
KW - Tamm-Dancoff approximation
KW - Time-dependent density functional theory
KW - Two-photon absorption
UR - http://www.scopus.com/inward/record.url?scp=70149087752&partnerID=8YFLogxK
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U2 - 10.1007/978-3-642-01973-9_20
DO - 10.1007/978-3-642-01973-9_20
M3 - Conference contribution
AN - SCOPUS:70149087752
SN - 3642019722
SN - 9783642019722
T3 - Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)
SP - 179
EP - 188
BT - Computational Science - ICCS 2009 - 9th International Conference, Proceedings
T2 - 9th International Conference on Computational Science, ICCS 2009
Y2 - 25 May 2009 through 27 May 2009
ER -