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Download PDF by Canuto S., Sabin J.R. (eds.): Combining Quantum Mechanics and Molecular Mechanics

By Canuto S., Sabin J.R. (eds.)

ISBN-10: 0123808987

ISBN-13: 9780123808981

Advances in Quantum Chemistry offers surveys of present advancements during this swiftly constructing box. With invited reports written via top overseas researchers, every one offering new effects, it presents a unmarried automobile for following growth during this interdisciplinary region. * Publishes articles, invited experiences and complaints of significant overseas meetings and workshops * Written via top foreign researchers in quantum and theoretical chemistry * Highlights vital interdisciplinary advancements

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Extra resources for Combining Quantum Mechanics and Molecular Mechanics

Example text

Within the simplest zero-order harmonic approximation it can be assumed that the PES of the initial and final states do not differ in shape, so that the vibrational levels are identical. Obviously, such an approach can only provide a very rough estimation of the real spectrum, and in general most vibrational transitions are actually missed. A significant improvement is represented by the linear coupling method (LCM) [91]. Here the multidimensional coupling constants are obtained from the ground state frequencies and normal modes, and the excited state energy gradients evaluated at the ground state geometry.

Thus a crucial aspect is the adoption of effective selection criteria to individuate a priori the most relevant vibronic transitions within the dense bath of possible final states. Several schemes have been proposed [73,83,97–100] ranging from the simplest approach, based solely on the energy window of the spectrum [97,98] up to rigorous prescreening techniques based on analytically derived sum rules [100]. 2 has proven its general applicability for a variety of different systems. 36 V. Barone et al.

PÃ electronic transition of acrolein. Upper panel, timeindependent approach, spectra computed with FC–HT approximation, gas phase (solid line), and water solution described by the CPCM model (dashed line). Lower panel, timedependent approach: spectra obtained from MD simulations with the GLOB model, gasphase spectrum (solid line), and aqueous solution (dashed line). Please refer online version for color image. the aqueous solution model with the acrolein molecule and the two closest to the CÀO group water molecules treated at QM level (acroleinþ2H2OQMþ132H2OMMþPCM).

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Combining Quantum Mechanics and Molecular Mechanics by Canuto S., Sabin J.R. (eds.)


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