Quarterly Journal of the Chemical Society of London, Volume 7 |
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Page 1194
... charges and pK1 of phen- anthroline . { AgN = Aq1 + A910 ; Agoa Aq2 + Aq , + Aqu1 + 4912 ; point charge predicted change in pKa using a direct - field model of the proton , summing over all the SCF - calculated charges , i.e. ( e2 / RT ...
... charges and pK1 of phen- anthroline . { AgN = Aq1 + A910 ; Agoa Aq2 + Aq , + Aqu1 + 4912 ; point charge predicted change in pKa using a direct - field model of the proton , summing over all the SCF - calculated charges , i.e. ( e2 / RT ...
Page 1196
... charge on iron +0.3 , ẞML : -11 kk , 8 configurations ; units are ex Å ; only relative signs are significant . ) Charge trans- fer transition = P number От LA QDL 1 0 0.11 -0.28 -0.18 1 2 -0.03 -0.04 0 -0.07 3 0 -0.25 -0.36 4 -0.21 0 ...
... charge on iron +0.3 , ẞML : -11 kk , 8 configurations ; units are ex Å ; only relative signs are significant . ) Charge trans- fer transition = P number От LA QDL 1 0 0.11 -0.28 -0.18 1 2 -0.03 -0.04 0 -0.07 3 0 -0.25 -0.36 4 -0.21 0 ...
Page 1253
... charge - transfer . The charges from the EHT calculations show that there is an in- crease in the charge density at the X site and a decrease in the density at the Y ( donor ) site on hydrogen bond formation ( Table 2 ) . These changes ...
... charge - transfer . The charges from the EHT calculations show that there is an in- crease in the charge density at the X site and a decrease in the density at the Y ( donor ) site on hydrogen bond formation ( Table 2 ) . These changes ...
Contents
Inorganic physical and theoretical chemistry | 1001 |
J ROBINSON and C H L KENNARD | 1008 |
Nearestneighbour model for transfer of electronic excitation energy | 1016 |
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absorption acid Acta adducts Amer anion aqueous assigned atoms band benzene bond calculated cancrinite carbon cation Chem chemical chemical shifts Chemistry chloride cm.¹ co-ordination cobalt(II complex compounds concentration configuration crystals density effect electron energy enthalpy equation equilibrium ethanol experimental Figure fluorine formation frequency H₂O hydrogen i.r. spectrum increase Inorg intensity interaction iron(II k₁ ligand linear magnetic measured metal methaemoglobins method methyl mixture modes mole mole-¹ molecular molecule n.m.r. spectra niobium nitrogen Nujol observed obtained orbitals oxidation oxygen parameters peak perchlorate perchloric acid phenyl phosphine phosphorus Phys potassium prepared present proton pyridine radical Raman rate constant reaction resonance ring room temperature salt sample shift shown sodalite sodium solid solution solvent species spectra structure studied sulphur symmetry Table thiocyanate tion trans tributyl phosphate triphenylphosphine values vanadium(IV vibrations X-ray zeolite