Understanding and Modelling Hydrogen Bonding in Liquid Water

acceptor actual addition angle basis set bond network charge Chem compared configurations contour cooperative coordinate correlation function corresponding curve cut-off define definition dependence described determined developed diffusion dimers discussed distance donor effects electric electronic electronic structure et al experiment experimental Figure fluctuating four frequency geometry gives H atoms H-bond hence hydrogen bond included initio calculations initio-based model interaction energy involving Lett liquid water lone pair methods molecular dynamics simulation nature nearest neat number of H-bonds obtained occupancy OO radial distribution orbital parameters peak performed Phys polarizable position potential properties radial distribution function reference representative reproduce saddle point scaling shown shows similar simple SPC/E model stretch structure Table temperature term tetrahedral three-molecule interactions TIP4P model trimer two-molecule Type various vector vibrational water clusters water models water molecule