Russian Journal of Inorganic Chemistry, Tập 36,Số phát hành 1-4British Library Lending Division with the cooperation of the Royal Society of Chemistry, 1991 |
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Kết quả 1-3 trong 13
Trang 180
... MNDO method with the published parametrisation of the Si atom lowers considerably the ratio of the charges 9N / 90 of these groups ( Table 1 ) . Thus according to non - empirical calculations in a 3-21G basis set for the clusters ...
... MNDO method with the published parametrisation of the Si atom lowers considerably the ratio of the charges 9N / 90 of these groups ( Table 1 ) . Thus according to non - empirical calculations in a 3-21G basis set for the clusters ...
Trang 407
... MNDO ( in brackets ) approximations . 1.70 ( 1.73 ) 1,36 ( 1.30 ) 0.72 ( 0.24 ) 0.35 ( 0.34 ) 0.17 ( 0.28 ) -0.14 ( 0.62 ) 0.63 ( 0.84 ) -0.26 ( 0.18 ) -3672.98 -487,25 Table 1. Energetic , structural , and electronic characteristics of.
... MNDO ( in brackets ) approximations . 1.70 ( 1.73 ) 1,36 ( 1.30 ) 0.72 ( 0.24 ) 0.35 ( 0.34 ) 0.17 ( 0.28 ) -0.14 ( 0.62 ) 0.63 ( 0.84 ) -0.26 ( 0.18 ) -3672.98 -487,25 Table 1. Energetic , structural , and electronic characteristics of.
Trang 408
... ( MNDO approximation ) .3 The formation of the OBе4H6 molecule can be represented formally by the scheme : AH ( kcal mol - 1 ) SCF / 3-21G MNDO ( 1 ) -165 -144 ( 2 ) -95 ( 3 ) -98 O ( BeH ) 3 * + BeH3 → OBе4H6 ( b ) - ( 4 ) -188 -83 -99 ...
... ( MNDO approximation ) .3 The formation of the OBе4H6 molecule can be represented formally by the scheme : AH ( kcal mol - 1 ) SCF / 3-21G MNDO ( 1 ) -165 -144 ( 2 ) -95 ( 3 ) -98 O ( BeH ) 3 * + BeH3 → OBе4H6 ( b ) - ( 4 ) -188 -83 -99 ...
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SYNTHESIS AND PROPERTIES OF INORGANIC COMPOUNDS | 1 |
LnO bond lengths in lanthanide compounds with a coordination number of six 15 29 | 15 |
The synthesis and properties of sodium hexafluorophosphate 30 56 | 30 |
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1990 Translated absorption acid Acta angles anion atoms bands calculated carbonate cation Chem chemical Chemistry chloride cm-¹ cm¹ coefficients complexes components composition compounds concentration containing coordination copper copper(II corresponding crystallisation crystals curves decrease determined dimer dimethylformamide distances dysprosium electron energy English translation equilibrium ethanol experimental extraction formation formed H₂O heating hydride hydrogen hydrogen bonds hydrolysis increase infrared infrared spectra Inorg interaction ions isomers kcal Khim lanthanide ligand lithium mass metal metal-metal bonds method mixture MNDO molecules Moscow Neorg Neorganicheskoi Khimii 36 nitrate obtained oxide oxygen oxygen atoms parameters phase Phys precipitate present protonated range ratio reaction reagent salt scandium solid solutions solubility solvate specimens spectra spectrum structure studied synthesis temperature thermal analysis thermal decomposition Translated from Zhurnal translation in Russ values vibrations wavenumbers X-ray diffraction Zhurnal Neorganicheskoi Khimii