By John R. Sabin and Erkki Brändas (Eds.)
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Extra info for Combining Quantum Mechanics and Molecular Mechanics. Some Recent Progresses in QM/MM Methods
NH2ÀCHÀCOOH in place of NH3þÀCHÀCOOÀ), whereas the cationic and anionic forms play a negligible role at physiological pH values. However, some of its isotropic hyperfine splittings (especially H) show values quite far from those expected for similar radicals or observed for the zwitterionic form of the glycine radical in the solid state . This stimulated a number of theoretical studies, with a satisfactory explanation of the ESR parameters obtained only when intramolecular vibrational averaging and solvent effects were taken into account by an integrated computational procedure [112,134].
This means that solvent effects on the 40 V. Barone et al. pÃ vertical transition are essentially of electrostatic nature. 1) and from the first solvation shell of the C¼O group (acroleinþ2H2OQM), that is including the two water molecules closest to the carbonyl oxygen. 34 eV. 18 eV), which means that H-bonding and bulk effects are nearly equal. The time-independent approach takes into account only the electrostatic part of solute–solvent interaction underlying the solvent shift, but allows a straightforward and relatively inexpensive computation of both the gasphase and aqueous solution absorption spectra of acrolein.
We refer interested readers to Ref.  on the details of PT2 implementation. i ! j 2 j ð17Þ 28 V. Barone et al. where i and ii are the first and second derivatives of the property with respect to the ith normal mode. s. of Eq. (17) will be referred to in the following as harmonic and the second one as anharmonic. It should be noted that PT2 computations for macromolecular systems with large number of normal modes are particularly sensitive to the proper treatment of Fermi resonances, which are known to plague the PT2 computations.
Combining Quantum Mechanics and Molecular Mechanics. Some Recent Progresses in QM/MM Methods by John R. Sabin and Erkki Brändas (Eds.)