Quarterly Journal of the Chemical Society of London, Part 1, Pages 2077-3028 |
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Page 2568
... energy of 0.5491 a.u. results . The Hartree - Fock binding energy must , however , be corrected for the inherent contribution from correlation energy.21 This approximates to a contribution from the five new electron pairs formed in ...
... energy of 0.5491 a.u. results . The Hartree - Fock binding energy must , however , be corrected for the inherent contribution from correlation energy.21 This approximates to a contribution from the five new electron pairs formed in ...
Page 2569
... energy required for rotation , the amino - group was twisted to various angles about the B - N bond and the energy at these intermediate configurations was determined using the 26 orbital basis set . The various energy changes are ...
... energy required for rotation , the amino - group was twisted to various angles about the B - N bond and the energy at these intermediate configurations was determined using the 26 orbital basis set . The various energy changes are ...
Page 2570
... Energy with Reorganisation . - In pre- vious work only the energy lost on changing from the planar to the pyramidal shape of the molecule has been calculated.26 This has been called the ' vertical ' re- organisation energy . In order to ...
... Energy with Reorganisation . - In pre- vious work only the energy lost on changing from the planar to the pyramidal shape of the molecule has been calculated.26 This has been called the ' vertical ' re- organisation energy . In order to ...
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absorption acetate acetone acetonitrile acid adduct Amer analysis angles anion aqueous assigned band benzene bond lengths bromide bromine Calc calculated carbon carbonyl cation Chem chemical Chemistry chloride cm.¹ co-ordination cobalt cobalt(II complexes compounds concentration copper(II crystal dichloromethane dimethylformamide dithiolene electronic energy equation ethanol ether EXPERIMENTAL Fe3+ Figure formation frequency Gibbsite H₂O halides hydrogen atoms i.r. spectra Inorg intensity interaction iodomethane isomer k₁ kcal kinetics lattice ligand magnetic measured metal methyl mixture mmole modes molecular molecule molybdenum Mössbauer n.m.r. spectra nitrogen observed obtained octahedral orbital oxide parameters pentafluoride perchlorate phosphine Phys pK'a plane potassium powder prepared protons pyridine Raman rate constants reaction recrystallised resin room temperature salt samples shift shown similar sodium solid solution solvent species spectra spectrum stretching structure suggested symmetry Table tetrahydrofuran thiocyanate triphenylphosphine values vibrations X-ray yellow