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Physical Sciences and Mathematics Commons™
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Articles 1 - 2 of 2
Full-Text Articles in Physical Sciences and Mathematics
Stable Long-Time Semiclassical Description Of Zero-Point Energy In High-Dimensional Molecular Systems, Sophya Garashchuk, Vitaly A. Rassolov
Stable Long-Time Semiclassical Description Of Zero-Point Energy In High-Dimensional Molecular Systems, Sophya Garashchuk, Vitaly A. Rassolov
Faculty Publications
Semiclassical implementation of the quantum trajectory formalism [J. Chem. Phys. 120, 1181 (2004)] is further developed to give a stable long-time description of zero-point energy in anharmonic systems of high dimensionality. The method is based on a numerically cheap linearized quantum force approach; stabilizing terms compensating for the linearization errors are added into the time-evolution equations for the classical and nonclassical components of the momentum operator. The wave function normalization and energy are rigorously conserved. Numerical tests are performed for model systems of up to 40 degrees of freedom.
Manipulating The Cavity Of A Porous Material Changes The Photoreactivity Of Included Guests, Mahender B. Dewal, Yuewen Xu, Jun Yang, Fiaz Mohammed, Mark D. Smith, Linda S. Shimizu
Manipulating The Cavity Of A Porous Material Changes The Photoreactivity Of Included Guests, Mahender B. Dewal, Yuewen Xu, Jun Yang, Fiaz Mohammed, Mark D. Smith, Linda S. Shimizu
Faculty Publications
Changing an ether to a ketone within the framework of a bis-urea macrocycle has little effect on the supramolecular assembly of this building block into porous crystals but introduces a triplet sensitizer into the framework that dramatically alters the photochemical reactions of included guests.