Russian Journal of Inorganic Chemistry, Tập 40,Trang 1527-2028Chemical Society., 1995 |
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Kết quả 1-3 trong 19
Trang 1812
... basis set were performed for all chosen configu- rations of the OBenBeH2 molecules and for all possi- ble products of their monomolecular decay ( BeO , BeH2 , Be2H4 , Be3H6 ) . The calculations included full geometry optimization and ...
... basis set were performed for all chosen configu- rations of the OBenBeH2 molecules and for all possi- ble products of their monomolecular decay ( BeO , BeH2 , Be2H4 , Be3H6 ) . The calculations included full geometry optimization and ...
Trang 1945
... basis sets ? ( 2 ) What is the error in the values of fij , w ;, and A , in the case when the basis set on the d - metal atom includes no f - type polarization functions ? ( 3 ) How important is taking into account the corre- lation ...
... basis sets ? ( 2 ) What is the error in the values of fij , w ;, and A , in the case when the basis set on the d - metal atom includes no f - type polarization functions ? ( 3 ) How important is taking into account the corre- lation ...
Trang 1946
... basis set considered in this work ( basis set V ) gives the total energy of the molecule only 0.015 hartree higher than basis set W. The properties of the molecule calculated in basis sets W and V virtually coincide : in basis set W , R ...
... basis set considered in this work ( basis set V ) gives the total energy of the molecule only 0.015 hartree higher than basis set W. The properties of the molecule calculated in basis sets W and V virtually coincide : in basis set W , R ...
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Synthesis and Properties of Zirconium Niobium and Tantalum Oxide Films | 1534 |
Polymorphism in Cobalt Metavanadate | 1540 |
PentafluoroantimonatesIII with Mixed Univalent Cations | 1547 |
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13C NMR acetonitrile acid Akad analysis angles anion aqueous solutions basis set bismuth bond lengths calcd calcium calculations cation Chem chemical chemical shifts chloride cm-¹ complexes composition compounds concentration constants coordination corresponding crown ether crystals curves determined electron electron correlation energy English Translation Copyright enthalpy equilibrium ethanol ethylenediamine experimental extraction fluoride formation frequencies H₂O Hayka/Interperiodica Publishing Russia heating hydrogen bonds Inorg Inorganic Chemistry interaction ionic ions isomer kcal/mol Khim kJ/mol ligand magnesium melt metal mol/l molecule monoclinic Moscow Nauk SSSR Neorg nitrate NMR spectra NMR Spectroscopy obtained Original Russian Text oxides oxygen atoms perchlorate peritectic platinum(II plexes precipitate Raman range ratio reaction Russia Received Russian Academy Russian Text Copyright salts samples sodium solid phase solu solubility solvent spectrum stability structure studied sulfate synthesis Table temperature ternary thermal thermodynamic tion ture unit cell values vibrations X-ray diffraction