Quarterly Journal of the Chemical Society of London, Part 1, Pages 2077-3028 |
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Page 2566
... methods . Accordingly we have first calculated the electronic structure of this compound using the self - consistent field method with extended basis sets of Gaussian - type orbitals.3 Since a good SCF ground - state wavefunction ...
... methods . Accordingly we have first calculated the electronic structure of this compound using the self - consistent field method with extended basis sets of Gaussian - type orbitals.3 Since a good SCF ground - state wavefunction ...
Page 2567
... Method 3 was an iterative method in which the with the length of the B - N bond . Hij - Sij ( 2 — Sijl ) ( Hii + Hjj ) ( 2 ) 2 - diagonal H matrix elements were modified by the total atomic charge at the end of each cycle as in equation ...
... Method 3 was an iterative method in which the with the length of the B - N bond . Hij - Sij ( 2 — Sijl ) ( Hii + Hjj ) ( 2 ) 2 - diagonal H matrix elements were modified by the total atomic charge at the end of each cycle as in equation ...
Page 2571
... method.29 The non - iterative EHM method follows the latter but the neighbouring charge ' iterative method has pre- viously shown good agreement with Clementi's result.13 The total atomic charges in aminoborane seem however to be best ...
... method.29 The non - iterative EHM method follows the latter but the neighbouring charge ' iterative method has pre- viously shown good agreement with Clementi's result.13 The total atomic charges in aminoborane seem however to be best ...
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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