β Scribed by Milan Remko
No coin nor oath required. For personal study only.
The PCILO method was used for the study of the nine hydrogen bonded dimers formed by NH3, H20 and HF. According to our calculations the PCILO method reproduces well some properties of the hydrogen bond. The calculated energies and geometries are compared with available experimental data, ab initio and the CNDO/2 values from the literature.
π SIMILAR VOLUMES
The method of localized charge distributions is used to analyze the difference in hydrogen-bond strength between H O ΠΈΠΈΠΈ HOH and H O ΠΈΠΈΠΈ HF in terms of 2 2 the competition between the electronic kinetic energy and the potential energy. The main source of the difference is a relatively larger decrea
L~gesulc gaussmn orbItal SCF MO alculat~ons are prcsenlsd for the hldrogcn-bonded complcwr NCCN...HF and NCCN ..HCI. Calculated equrhbnum geometries. hydropn-bond dls>ocwion energies snd selcctrd oncs'lcctron proprrtws XC given to supplement w3ilable e\perlmcnral data. Cbangcs ol clcctron dlstrlbuti