β Scribed by R.D. Singh
No coin nor oath required. For personal study only.
The PCILO method has been applied to studying the nature of hydrogen bonding in water oligomers. The variation of the hydrogen bond energy as a function of 0 . ..H distance as well as the deviation of the proton from a linear position is investigated. This variation could be represented by a simple two parameter formula which may be useful in applications where the O-H . ..O hydrogen bond energies and their derivatives are required. It is found that a linear chain-like arrangement of the hydrogen bonds leads to the greatest stabilization and the stabilization energy per hydrogen bond becomes almost constant when the number of bonds exceeds five.
π SIMILAR VOLUMES
Three hydrogen-bonded minima on the phenol-water, C6H50H-H20, potential energy surface were located with 3-21G and 6-31G\*\* basis sets at both Hartree-Fock and MP2 levels of theory. MP2 binding energies were computed using large "correlation consistent" basis sets that included extra diffuse functi