By Canuto S., Sabin J.R. (eds.)
Advances in Quantum Chemistry offers surveys of present advancements during this speedily constructing box. With invited experiences written by way of prime foreign researchers, every one featuring new effects, it offers a unmarried automobile for following growth during this interdisciplinary zone. * Publishes articles, invited stories and court cases of significant overseas meetings and workshops * Written via prime foreign researchers in quantum and theoretical chemistry * Highlights vital interdisciplinary advancements
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Extra info for Combining Quantum Mechanics and Molecular Mechanics
The computation of FC integrals requires a detailed knowledge of the multidimensional PESs of both electronic states or, within the harmonic approximation, at least computation of equilibrium geometry structures and vibrational properties. Till recently, computations of vibronic spectra have been limited to small systems or approximated approaches, but within QM/MM scheme simulations of spectra for significantly larger systems are possible. When treating such large systems, the inclusion of vibrational contributions becomes very challenging, since the number of vibrational states to be taken into account increases steeply with the dimension of the molecule and the spectral width.
However, the interpretation of ESR spectra is not a trivial task and quantum mechanical computations of magnetic parameters greatly support the analysis of experimental results. In the case of isotropic hcc’s of protons, reliable estimates can be obtained from semiempirical relationships, but quantitative evaluation of hcc’s for heavier atoms usually requires rather sophisticated computational treatments not accessible for large systems. This is related to the fact that the computation of accurate hcc’s requires good description of spin density at the nucleus.
However, the LCM does not take into account changes in vibrational frequencies and/or in normal modes between the excited and ground state. New models have been recently presented to further improve the quality of the approximation, based on a linear transformation between the normal modes of the initial and final states, as first described by Duschinsky . These models have proven capable to produce very accurate emission and absorption spectra [92–96] in cases where reliable geometries and force fields have been computed for both electronic states.