Hydrogen bonding rearrangements

Hydration in Liquid Water, Hydrogen Bond Rearrangement Dynamics. 

Ohmine I, Tanaka H. Fluctuation, relaxations, and hydration in liquid water - hydrogen-bond rearrangement dynamics. Chem. Rev. 1993 93 2545-2566. 

K. Liu., M.G. Brown and R.J. Saykally, Terahertz laser vibration-rotationtunneling spectroscopy and dipole moment of a cage form of the water hexamer, J. Phys. Chem. A, 101 (1997) 8995-9010 K. Liu., M.G. Brown, J.D. Cruzan and R.J. Saykally, Terahertz laser spectroscopy of the water pentamer structure and hydrogen bond rearrangement dynamics, J. Phys. Chem. A, 101 (1997) 9011-9021. 

Some of the earliest potentials computed by the SRS variant of SAPT were for Ar-H2 [149] and for He-HF [150,151]. An application of the latter potential in a calculation of differential scattering cross sections [152] and comparison with experiment shows that this potential is very accurate, also in the repulsive region. Some other SAPT results are for Ar-HF [153], Ne-HCN [154], CO2 dimer [155], and for the water dimer [129,156]. The accuracy of the water pair potential was tested [130,131] by a calculation of the various tunnehng splittings caused by hydrogen bond rearrangement processes in the water dimer and comparison with high resolution spectroscopic data [132,133]. Other complexes studied are He-CO [157,158], and Ne-CO [159]. The pair potentials of He-CO and Ne-CO were applied in calculations of the rotationally resolved infrared spectra of these complexes measured in Refs. [160,161]. They were employed [162-165] in theoretical and experimental studies of the state-to-state rotationally inelastic He-CO and Ne-CO collision cross sections and rate constants. It was reaffirmed that both potentials are accurate, especially the one for He-CO. 

I. Ohmine and H. Tanaka, Chem. Rev., 93, 2545 (1993). Fluctuation, Relaxations, and Hydration in Liquid Water. Hydrogen-Bond Rearrangement Dynamics. 

I. Ohmine and H. Tanaka, Fluctuation, relaxations and hydration in liquid water. Hydrogen-bond rearrangement dynamics. Chem. Rev., 93 7 (1993), 2545-2566 M. Matsumoto, S. Saito, and I. Ohmine, Molecular dynamics simulation of the ice nucleation and growth process leading to water freezing. Nature, 416 (2002), 409. 

Energy landscape view of hydrogen-bond rearrangement dynamics... 

Keywords On-the-lly dynamics simulation Excited-state proton transfer Excited-state tautomerization Water-assisted proton transfer Hydrogen bond rearrangement 7-Azaindole ADC(2)... 

J.D. Smith, C.D. Cappa, KR. Wilson, R.C. Cohen, P.L. Geissler, R.J. Saykally, Unified description of temperature-dependent hydrogen-bond rearrangements in liquid water. Proc. Natl. Acad. Sci. USA 102(40), 14171-14174 (2005)... 

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