Russian Journal of Inorganic Chemistry, Tập 43,Số phát hành 1-4British Library Lending Division with the cooperation of the Royal Society of Chemistry, 1998 |
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Trang 241
... calculated both by the Hartree - Fock ( HF ) method and by the sec- ond order Møller - Plesset perturbation theory ( MP2 ) in the 6-31G * basis set ; their energies were calculated by the fourth order Möller - Plesset perturbation ...
... calculated both by the Hartree - Fock ( HF ) method and by the sec- ond order Møller - Plesset perturbation theory ( MP2 ) in the 6-31G * basis set ; their energies were calculated by the fourth order Möller - Plesset perturbation ...
Trang 411
... calculated energies of decomposition by the scheme LAX3 → LX + AX2 and AX3 → X ̄ + AX2 were found to be overestimated by 10-15 kcal / mol rel- ative to mass - spectrometry data ( the survey of early results was presented in [ 15 ] ...
... calculated energies of decomposition by the scheme LAX3 → LX + AX2 and AX3 → X ̄ + AX2 were found to be overestimated by 10-15 kcal / mol rel- ative to mass - spectrometry data ( the survey of early results was presented in [ 15 ] ...
Trang 549
... calculated at the same correlated level , and to analyze their trends in the series of related molecules for pre- dicting properties of hitherto unknown compounds of this class . COMPUTATIONAL METHODS Calculations were carried out at ...
... calculated at the same correlated level , and to analyze their trends in the series of related molecules for pre- dicting properties of hitherto unknown compounds of this class . COMPUTATIONAL METHODS Calculations were carried out at ...
Nội dung
Synthesis and Properties of Inorganic Compounds | 1 |
Preparation and Properties | 9 |
Thermal Behavior of Aluminum Hydroxide Prepared by Ion Exchange | 18 |
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absorption acid analysis angle anion aqueous atoms b₂ band bond lengths calculated cation Charkin Chem chemical chloride cm-¹ complexes composition compounds concentration coordination correlation corresponding crystal curve decomposition decrease determined DMSO electron electron correlation energy English Translation Copyright enthalpies equilibrium eutectic experimental extraction fluorides fluorine formation frequencies H₂O Hayka/Interperiodica Publishing Russia HF MP2 HF hydride hydrogen hydrogen bonds hydrolysis hydroxide hydroxo increase Inorganic Chemistry ions isomer kcal/mol Khim kinetic kJ/mol ligand lithium MAHK Hayka/Interperiodica Publishing metal method mol/l molecules Moscow MP2 HF MP2 Nauk Neorg Original Russian Text oxide oxygen phase ratio reaction Russia Received Russian Academy Russian Journal Russian Text Copyright salts samples SnCl2 sodium solid solutions spectra spectrum stability structure studied surface synthesis Table temperature thermal thio tion titanium ture unit cell unit cell parameters values vibration X-ray diffraction X-ray powder diffraction