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 a
A PCILO study of the nine hydrogen bonded dimers involving NH3, H20 and HF
β Scribed by T. Weller; R. Lochmann
- Publisher
- Elsevier Science
- Year
- 1979
- Weight
- 55 KB
- Volume
- 15
- Category
- Article
- ISSN
- 0378-4487
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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
Large-scale f-lussn~ orbxd SCT MO calculations xe prc.cntcd for rhc t11lc molcculc> C&xd.ncd rqudlbrmm bcomc-LIICS, hydrogen-bond dlssoclarron encrg~cs. and on~vlccrron propcrncs are gwcn LO supplement c\pcnmcnml dam ior C2H: HCI Chanbcs oi clecrron dlsrnburlon on cornpIe\ torm~non arc dlscusscd rn
A systematic PCILO study has been carried out on the intermolecular hydrogen bond formed by phenol with proton acceptors such as acetone, ether, p-benzoquinone, N,N-dimethylfonnamide, trimethylamine, pyridine, acetonitrile and acrylonitrile. The complexes studied form hydrogen bonds with energy inte