Details

Autor(en) / Beteiligte

• Katz, G
• Zybin, S
• Goddard, W. A
• Zeiri, Y
• Kosloff, R

Titel

Direct MD Simulations of Terahertz Absorption and 2D Spectroscopy Applied to Explosive Crystals

Ist Teil von

• The journal of physical chemistry letters, 2014-03, Vol.5 (5), p.772-776

Ort / Verlag

United States: American Chemical Society

Erscheinungsjahr

2014

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• A direct molecular dynamics simulation of the THz spectrum of a molecular crystal is presented. A time-dependent electric field is added to a molecular dynamics simulation of a crystal slab. The absorption spectrum is composed from the energy dissipated calculated from a series of applied pulses characterized by a carrier frequency. The spectrum of crystalline cyclotrimethylenetrinitramine (RDX) and triacetone triperoxide (TATP) were simulated with the ReaxFF force field. The proposed direct method avoids the linear response and harmonic approximations. A multidimensional extension of the spectroscopy is suggested and simulated based on the nonlinear response to a single polarized pulse of radiation in the perpendicular polarization direction.