Russian Journal of Inorganic Chemistry, Tập 46,Trang 1-459Chemical Society., 2001 |
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Trang 95
... energy of C60X , and C70X , two contributions to the total energy of the chemically modified system are taken into account : the contribution associated with a change in electronic energy at the initial geometry of the carbon cluster ...
... energy of C60X , and C70X , two contributions to the total energy of the chemically modified system are taken into account : the contribution associated with a change in electronic energy at the initial geometry of the carbon cluster ...
Trang 251
... energy corrections , we can con- clude that the lowest energy species are the D2 frag- ments for the C2 ring , D2 + C2 for C3 , and two C2 spe- cies for C4 ; the energy difference in this series decreases , because new bonds appear ...
... energy corrections , we can con- clude that the lowest energy species are the D2 frag- ments for the C2 ring , D2 + C2 for C3 , and two C2 spe- cies for C4 ; the energy difference in this series decreases , because new bonds appear ...
Trang 252
... energy barrier to the C4-2C2 trans- formation , we scanned the potential energy surface of the C4 ring along the 1-3 and 5-7 bonds ( Fig . 3 , TS2 ) . In this case , the total energy of the system increases by almost 50 kcal / mol and ...
... energy barrier to the C4-2C2 trans- formation , we scanned the potential energy surface of the C4 ring along the 1-3 and 5-7 bonds ( Fig . 3 , TS2 ) . In this case , the total energy of the system increases by almost 50 kcal / mol and ...
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absorption acid analysis angles anion atoms band bismuth bond calculated cations changes charge Chem chemical Chemistry chloride cluster cm-¹ complexes composition compounds concentration constant containing coordination Copyright corresponding crystal curve decrease described determined diffraction dissociation distances effect electron energy equilibrium existence experimental extraction formation function given heating higher hydrogen increase indicates initial Inorganic intensity interaction ions Journal Khim ligand lower magnetic measured metal method mixture mol/l molecules Moscow Neorg Note observed obtained oxidation oxygen parameters pattern phase Physics positions powder prepared presented properties range ratio reaction REFERENCES region respectively ring Russian sample Sciences shift shows similar solid solution space group species spectra spectrum stability structure studied synthesis Table temperature thermal tion transition unit values vibrations weight X-ray