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Showing 1 to 3 of 3 for “"Vibrational normal modes"”.
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The Solid State Simulation of the Structure and Vibrational Modes of Organic, Hybrid Organometallic and Inorganic Species Using the CRYSTAL09 Code.
<p>An investigation of the structural and vibrational information of organic, hybrid organometallic and inorganic species was conducted using solid-state density functional theory (DFT). In this work the solid state DFT modeling was accomplished using the CRYSTAL09 code to simulate the geometries …
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Tensor network states simulations of exciton-phonon quantum dynamics for applications in artifcial light-harvesting
… representation of the combined electronic and vibrational quantum state. With TTNS it is possible to simulate exciton-phonon quantum dynamics from small molecules to larger complexes, modelled as an open quantum system with multiple bosonic environments. After benchmarking the method on the …
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Comparison of Calculated Normal Mode Molecular Vibrations with Experimental Gas-Phase Infrared Spectroscopy
<p>Computational vibrational spectroscopy serves as an important tool in the interpretation of experimental infrared (IR) spectra. Analysis of computational results provides a perspective over broader wavelength ranges and at higher precision. Although there are issues regarding accuracy, this can …