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SCF MO LCGO studies on hydrogen bonding: The system (HOHOH)−

✍ Scribed by Wolfgang P. Kraemer; Geerd H. F. Diercksen

Publisher
Springer
Year
1972
Tongue
English
Weight
278 KB
Volume
23
Category
Article
ISSN
1432-2234

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SCF MO LCGO studies of hydrogen bonding:
SCF MO LCGO studies of hydrogen bonding: The hydrogen fluoride dimer
✍ Geerd H.F. Diercksen; Wolfgang P. Kraemer 📂 Article 📅 1970 🏛 Elsevier Science 🌐 English ⚖ 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 LCAO MO study of the HOH…C
AB initio SCF LCAO MO study of the HOH…Cl− hydrogen bond
✍ Lucjan Piela 📂 Article 📅 1973 🏛 Elsevier Science 🌐 English ⚖ 312 KB

Ab initio SCF LCAO hi0 calculations for the [ HzO.. Cl]complex have been performed. The energy of the linear hydrogen bond has been found to be.lower than the energy of the bifurcated one. The difference of the energies is about 3 kcai/mole. The calculated equilibrium distance between the oxygen and