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

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

Advances in Quantum Chemistry provides surveys of present advancements during this swiftly constructing box. With invited stories written via top overseas researchers, every one featuring new effects, it offers a unmarried motor vehicle for following growth during this interdisciplinary region. * Publishes articles, invited stories and lawsuits of significant overseas meetings and workshops * Written via prime foreign researchers in quantum and theoretical chemistry * Highlights very important interdisciplinary advancements

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In Eq. (21) vanishes. As a consequence, the transition dipole moment integral depends on the nuclear wave functions and on the electronic transition moment mif ¼ h e jme j 0e i. Equation (21) can then be written as hCi j m jCf i ¼ h nj mif j 0 n i: ð22Þ Application of the Eckart conditions [76] allows to minimize the coupling between the rotational and vibrational motions of the nuclei in a molecule, and as much as possible separate the nuclear wave function into rotational and vibrational contributions.

In this respect, we have recently developed the general liquid optimized boundary (GLOB) model [31,32], which can be successfully applied to perform QM/MM MD simulations of complex molecular systems in solution. Then, spectroscopic observables may be computed on the fly or in a second step by averaging over the corresponding estimators and suitable number of snapshots. In the general case of solute–solvent system, it is customary to carry out the same steps also for the molecules in the gas phase, just to have a comparison term for quantifying solvent effects.

Of Eq. (24). Analytical methods can quickly and accurately compute the transition dipole moment integrals through ad hoc formulae, but the latter need to be generated beforehand. On the other side, recursive approaches provide methods to compute the overlap between given initial and final states through formulae that express it in terms of sums of integrals involving states with lower vibrational quantum numbers. Once the overlap between ground vibrational states has been calculated directly, that of any other transition can be obtained by recursively applying these formulae.

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