Explicit Consideration Of Vibrational Anharmonicity In Molecular Crystals With Quantum-Mechanical Simulations

Poster (CHEMBIO-P1)

Thu, 12 Nov 2020 01:15am to 03:00am

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The vibrations of atoms within a crystalline lattice can give insight into properties of materials. In particular, vibra- tional anharmonicity is responsible for many critical phenomena, such as thermal effects, specifically in the low frequency range. While vibrational anharmonicity can be measured spectroscopically, quantum-mechanical simulations traditionally can not take anharmonicity into account. In this work, two recently developed methods, the VCI and VSCF models, are used to calculate the explicit anharmonicity in molecular crystals.

Download Abstract: pid6598753_rayschireman_extended.pdf

Presenters and Authors Info

Presenter: Anonymous

Authors: Schireman, Ray; Ruggiero, Michael

University of Vermont