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First , geometry optimization and calculation of vibra- tional frequencies for all endoclusters and isolated ( free ) guests and cages were performed at the B3LYP / 6-31G level ; then , the resulting geometries of all the systems were ...
First , geometry optimization and calculation of vibra- tional frequencies for all endoclusters and isolated ( free ) guests and cages were performed at the B3LYP / 6-31G level ; then , the resulting geometries of all the systems were ...
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Vibrations in the range 160-350 cm - 1 are combination vibrations composed of comparable contributions of atomic displacements of both the guest and the cage . The V1r and Vrot vibrational frequencies of the He , clus- ter in He4 ...
Vibrations in the range 160-350 cm - 1 are combination vibrations composed of comparable contributions of atomic displacements of both the guest and the cage . The V1r and Vrot vibrational frequencies of the He , clus- ter in He4 ...
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It is worth noting that structure T corresponds to a local minimum on the PES ( all vibrational frequencies are real ) ... 9 ] , for charged endofullerenes , the frequencies V1 , and Vrot of internal vibrations of the guest lying in the ...
It is worth noting that structure T corresponds to a local minimum on the PES ( all vibrational frequencies are real ) ... 9 ] , for charged endofullerenes , the frequencies V1 , and Vrot of internal vibrations of the guest lying in the ...
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Vol 49 No 5 | 661 |
Synthesis and Properties of Inorganic Compounds | 669 |
Synthesis and XRay Diffraction Characteristics of MMgDyMn2O6 M Li Na K | 674 |
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