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SCF MO LCGO studies on hydrogen bonding.: The system (H2OHOH2)+

โœ 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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๐Ÿ“œ SIMILAR VOLUMES


SCF MO LCGO studies of hydrogen bonding:
โœ Geerd H.F. Diercksen; Wolfgang P. Kraemer ๐Ÿ“‚ Article ๐Ÿ“… 1970 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 318 KB

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

Ab initio SCF study of the nature of bon
โœ A.B. Sannigrahi; P.K. Nandi ๐Ÿ“‚ Article ๐Ÿ“… 1992 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 501 KB

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

Theoretical study of the H2O๎—ธ2CO hydroge
โœ Jan Lundell; Markku Rรคsรคnen; Zdzislaw Latajka ๐Ÿ“‚ Article ๐Ÿ“… 1994 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 533 KB

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

High-levelab initio versus DFT calculati
โœ Gonz๏ฟฝlez, Leticia; M๏ฟฝ, Otilia; Y๏ฟฝ๏ฟฝez, Manuel ๐Ÿ“‚ Article ๐Ÿ“… 1997 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 199 KB ๐Ÿ‘ 1 views

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 peroxideแސwater complexes. The geometries and vibrational frequencies ลฝ . obtained

The mass spectra of intramolecularly hyd
โœ Takeshi Inagaki; Yasuo Iwanami ๐Ÿ“‚ Article ๐Ÿ“… 1977 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 258 KB

## Abstract The mass spectra of those 3โ€phenacyl derivatives of 2(1__H__)โ€quinoxalinone and 2__H__โ€1,4โ€benzoxazinโ€2โ€one 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