Different geometrical configurations of the hydrogen fluoride dimer have been studied by SCF LCGO MO calculations expanding the molecular wavefunctions into an extended basis set of gaussian type functions. For the minimum energy geometry a structure with a single linear hydrogen bond between the fl
SCF MO LCGO studies on hydrogen bonding.: The system (H2OHOH2)+
โ Scribed by Wolfgang P. Kraemer; Geerd H.F. Diercksen
- Publisher
- Elsevier Science
- Year
- 1970
- Tongue
- English
- Weight
- 337 KB
- Volume
- 5
- Category
- Article
- ISSN
- 0009-2614
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๐ SIMILAR VOLUMES
Ab initio SCF calculations using several basis sets have been performed on a number of structural isomers of Si2H 2 and Si2H4. and their nature of bonding has been studied on the basis of bond index, valency and localized molecular orbitals (LMOs). Excepting the transition states, the stability of t
Ab initio SCF and MP2 calculations have been performed on the structural and energetic properties of HsO-2C0. Three possible energy minima were found, all forming almost linear hydrogen bonds. The most stable species was observed when both carbon monoxide monomers were attached to water via the carb
The performance of B-LYP, B-P86, B3-LYP, B3-P86, and B3-PW91 density functionals to describe multiple hydrogen bond systems was studied. For this purpose we have chosen the dimers of hydrogen peroxide and the hydrogen peroxideแwater complexes. The geometries and vibrational frequencies ลฝ . obtained
## Abstract The mass spectra of those 3โphenacyl derivatives of 2(1__H__)โquinoxalinone and 2__H__โ1,4โbenzoxazinโ2โone with an intramolecular hydrogen bonding showd that: (1) the primary elimination of the shole sidchain is reduced as compared with an unchelated derivative; (2) the importan t frag