Ab initio modelling of calcium phosphate clusters and their vibrational spectra
Calcium phosphate and hydroxylcalcium phosphate clusters that model amorphous phase elementary unit cells as well as their vibrational spectra were calculated by ab initio quantum chemical method using GAMESS code. Normal coordinate analysis was accomplished for phosphate anion, tricalcium phospha...
Збережено в:
| Дата: | 2006 |
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| Автори: | , , , |
| Формат: | Стаття |
| Мова: | English |
| Опубліковано: |
Інститут фізики конденсованих систем НАН України
2006
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| Назва видання: | Condensed Matter Physics |
| Онлайн доступ: | http://dspace.nbuv.gov.ua/handle/123456789/121443 |
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| Назва журналу: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Цитувати: | Ab initio modelling of calcium phosphate clusters and their vibrational spectra / I.E. Boldeskul, L.F. Sukhodub, A.N. Kalinkevich, V.D. Khavryutchenko // Condensed Matter Physics. — 2006. — Т. 9, № 4(48). — С. 669–679. — Бібліогр.: 15 назв. — англ. |
Репозитарії
Digital Library of Periodicals of National Academy of Sciences of Ukraine| Резюме: | Calcium phosphate and hydroxylcalcium phosphate clusters that model amorphous phase elementary unit
cells as well as their vibrational spectra were calculated by ab initio quantum chemical method using GAMESS
code. Normal coordinate analysis was accomplished for phosphate anion, tricalcium phosphate and hydroxylapatite.
Calculated IR-spectra and spectra of inelastic neutron scattering were defined in comparison with
experimental data. It was shown that within the suggested approach, vibrational spectroscopy appears to be
a reliable method of verifying the quantum chemical calculated structure versus the experimental data. |
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