Russian Journal of Inorganic Chemistry, Tập 42,Trang 1449-1974Chemical Society., 1997 |
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Trang 1729
... calculated within the framework of the same correlated approximation . COMPUTATIONAL STRATEGY : THE EFFECT OF ELECTRON CORRELATION Calculations were performed within the same approximations as in [ 1 , 2 ] . At the first step , the geo ...
... calculated within the framework of the same correlated approximation . COMPUTATIONAL STRATEGY : THE EFFECT OF ELECTRON CORRELATION Calculations were performed within the same approximations as in [ 1 , 2 ] . At the first step , the geo ...
Trang 1734
... calculated within the projected PUHF , PUMP2 , etc. , approximations exerts virtually no effect on relative energies Erel . In all cases , the numbers of structures are given in boldface . We used the same des- ignations and ...
... calculated within the projected PUHF , PUMP2 , etc. , approximations exerts virtually no effect on relative energies Erel . In all cases , the numbers of structures are given in boldface . We used the same des- ignations and ...
Trang 1859
... calculated by solv- ing the set of equations ( 15 ) . The Jo matrix elements were calculated analytically by the known relation- ships [ 19 ] . The elements of the J , and Gne matrices were also calculated analytically . The latter are ...
... calculated by solv- ing the set of equations ( 15 ) . The Jo matrix elements were calculated analytically by the known relation- ships [ 19 ] . The elements of the J , and Gne matrices were also calculated analytically . The latter are ...
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First International Workshop Sulfurous Compounds and the Environment | 1448 |
Vol 42 No 10 | 1449 |
Magnetoresistive Manganites La0 67Ca0 33MnO3 and La0 60Y0 07Ca0 33MnO3 | 1461 |
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absorption Academy acid addition analysis angles anions aqueous atoms band bonds calculated cations changes characteristic Chem chemical Chemistry cm-¹ complex components composition compounds concentration constant containing coordination Copyright corresponding crystal structure curve decrease dependence described determined distances effect electronic energy equilibrium experimental formation given H₂O heat hydrogen bonds increase indicate Inorganic Institute intensity interaction ions Khim ligand measured melting metal method molecules Moscow Neorg nitrogen observed obtained occurs Original oxide parameters pattern peak phase plane polyhedra polyhedron positions powder prepared present properties Publishing range ratio reaction REFERENCES refined reflections region respectively Russian salt samples Sciences shifts shows similar solid solutions solubility solution space group spectra spectrum studied synthesis Table temperature thermal tion trans transition Translation unit cell values vibrations