Cooperative enhancement of the nonlinear optical response in conjugated energetic materials: A TD-DFT study

Sifain, Andrew E.; Tadesse, Loza F.; Bjorgaard, Josiah August; Chavez, David E.; Prezhdo, Oleg V.; Scharff, R. Jason; Tretiak, Sergei

doi:10.1063/1.4978579

Title: Cooperative enhancement of the nonlinear optical response in conjugated energetic materials: A TD-DFT study

Journal Article · Tue Mar 21 00:00:00 EDT 2017 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4978579· OSTI ID:1351991

^[1]; Tadesse, Loza F. ^[2];

^[3];

^[3]; Prezhdo, Oleg V. ^[4]; Scharff, R. Jason ^[3]; Tretiak, Sergei ^[3]

Univ. of Southern California, Los Angeles, CA (United States); Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Stanford Univ., Stanford, CA (United States)
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Univ. of Southern California, Los Angeles, CA (United States)

Conjugated energetic molecules (CEMs) are a class of explosives with high nitrogen content that posses both enhanced safety and energetic performance properties and are ideal for direct optical initiation. As isolated molecules, they absorb within the range of conventional lasers. Crystalline CEMs are used in practice, however, and their properties can differ due to intermolecular interaction. Herein, time-dependent density functional theory was used to investigate one-photon absorption (OPA) and two-photon absorption (TPA) of monomers and dimers obtained from experimentally determined crystal structures of CEMs. OPA scales linearly with the number of chromophore units, while TPA scales nonlinearly, where a more than 3-fold enhancement in peak intensity, per chromophore unit, is calculated. Cooperative enhancement depends on electronic delocalization spanning both chromophore units. An increase in sensitivity to nonlinear laser initiation makes these materials suitable for practical use. This is the first study predicting a cooperative enhancement of the nonlinear optical response in energetic materials composed of relatively small molecules. Finally, the proposed model quantum chemistry is validated by comparison to crystal structure geometries and the optical absorption of these materials dissolved in solution.

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Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC52-06NA25396; SC0014429

OSTI ID:: 1351991

Alternate ID(s):: OSTI ID: 1348038

Report Number(s):: LA-UR-17-21526; JCPSA6; TRN: US1700591

Journal Information:: Journal of Chemical Physics, Vol. 146, Issue 11; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 8 works

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