Quantum chemistry, hydrogen bond dynamics

Boese, A. D., Chandra, A., Martin, J. M. L., Marx, D. (2003), From ab initio quantum chemistry to molecular dynamics The delicate case of hydrogen bonding in ammonia, J. Chem. Phys. 119, 5965-5980. 

We have described our most recent efforts to calculate vibrational line shapes for liquid water and its isotopic variants under ambient conditions, as well as to calculate ultrafast observables capable of shedding light on spectral diffusion dynamics, and we have endeavored to interpret line shapes and spectral diffusion in terms of hydrogen bonding in the liquid. Our approach uses conventional classical effective two-body simulation potentials, coupled with more sophisticated quantum chemistry-based techniques for obtaining transition frequencies, transition dipoles and polarizabilities, and intramolecular and intermolecular couplings. In addition, we have used the recently developed time-averaging approximation to calculate Raman and IR line shapes for H20 (which involves... 

Due to the exceptional importance of hydrogen bonds in biology and chemistry the detailed investigation of their structure and dynamics has attracted the attention of several experimental and theoretical groups. Laser spectroscopic measurements and quantum mechanical calculations have led, in recent years, to remarkable progress to vards the detailed understanding of important prototype systems such as (NH3)2 [1], (H20)2 [2], and DNA base pairs [3],... 

The present book is organized into 6 chapters. Chapter 1 describes general aspects on the chemistry of polyurethane elastomers their origins and development, the principles and synthesis mechanisms, as well as general considerations on the main chemical parameters that define such materials, i. e. diisocyanate, macrodiol and chain extender. Selected considerations regarding the reactivity of diisocyanates, the hydrogen bonding and its dynamic and quantum aspects are also discussed in this chapter. 

Chemical Reactions in Clusters, E.R. Bernstein Quantum Mechanics in Chemistry, J. Simons and J. Nichols An Introduction to Hydrogen Bonding, G.A. Jeffrey Hydrogen Bonding A Theoretical Perspective, S. Scheiner Fractals in Molecular Biophysics, T.G. Dewey Molecular Orbital Calculations for Biological Systems, A.-M. Sapse An Introduction to Nonlinear Chemical Dynamics Oscillations, Waves. Patterns, and Chaos, I.R. Epstein and J.A. Pojman... 

It should be kept in mind that conventional AIMD simulation techniques, both BOMD and CPMD, are not able to describe all types of dynamics encountered in chemistry. One thing they lack is an ability to handle dynamics that can only be explained with frill quantum mechanics. Proton tunneling and ion dispersion, for example, are purely quantum effects that can play a fundamentally important role in biological systems, in polymer electrolyte fuel cells, and in many other water-containing systems. In fact, the commonly accepted mobility mechanism is the so-called stmctural diffusion or Grotthuss mechanism, in which solvation stmctures diffuse through the hydrogen bond network via sequential proton transfer reactions. 

Zhao, K., Tu, Y., and Luo, Y. (2009) Molecular dynamics and quantum chemistry study on conformations and optical properties of hydrogen bonded dipolar merocyanine dyes. J. Phys. Chem. B,... 

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