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 |
|---|---|
| Автори: | , , , |
| Формат: | Стаття |
| Мова: | English |
| Опубліковано: |
Інститут фізики конденсованих систем НАН України
2006
|
| Назва видання: | Condensed Matter Physics |
| Онлайн доступ: | http://dspace.nbuv.gov.ua/handle/123456789/121443 |
| Теги: |
Додати тег
Немає тегів, Будьте першим, хто поставить тег для цього запису!
|
| 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| id |
irk-123456789-121443 |
|---|---|
| record_format |
dspace |
| spelling |
irk-123456789-1214432017-06-15T03:03:48Z Ab initio modelling of calcium phosphate clusters and their vibrational spectra Boldeskul, I.E. Sukhodub, L.F. Kalinkevich, A.N. Khavryutchenko, V.D. 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. Кластери кальцiй-фосфату та гiдроксикальцiй-фосфату, якi моделюють елементарнi одиницi аморфної фази, а також їх вiбрацiйнi спектри були розрахованi за допомогою ab initio квантово-хiмiчного методу з використанням програмного коду GAMESS. Було проведено нормально-координатний аналiз для фосфатного анiону, трикальцiйфосфату та гiдроксилапатиту. Розрахованi IЧ-спектри та спектри непружного розсiювання нейтронiв були спiвставленi з експериментальними даними. Показано, що у рамках запропонованого пiдходу вiбрацiйна спектроскопiя є надiйним методом для верифiкацiї структур, що знайденi методом квантово-хiмiчних розрахункiв. 2006 Article 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. 1607-324X PACS: 31.15.Ar, 61.46.Bc, 87.68.+z, 87.15.-v DOI:10.5488/CMP.9.4.669 http://dspace.nbuv.gov.ua/handle/123456789/121443 en Condensed Matter Physics Інститут фізики конденсованих систем НАН України |
| institution |
Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| collection |
DSpace DC |
| language |
English |
| description |
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. |
| format |
Article |
| author |
Boldeskul, I.E. Sukhodub, L.F. Kalinkevich, A.N. Khavryutchenko, V.D. |
| spellingShingle |
Boldeskul, I.E. Sukhodub, L.F. Kalinkevich, A.N. Khavryutchenko, V.D. Ab initio modelling of calcium phosphate clusters and their vibrational spectra Condensed Matter Physics |
| author_facet |
Boldeskul, I.E. Sukhodub, L.F. Kalinkevich, A.N. Khavryutchenko, V.D. |
| author_sort |
Boldeskul, I.E. |
| title |
Ab initio modelling of calcium phosphate clusters and their vibrational spectra |
| title_short |
Ab initio modelling of calcium phosphate clusters and their vibrational spectra |
| title_full |
Ab initio modelling of calcium phosphate clusters and their vibrational spectra |
| title_fullStr |
Ab initio modelling of calcium phosphate clusters and their vibrational spectra |
| title_full_unstemmed |
Ab initio modelling of calcium phosphate clusters and their vibrational spectra |
| title_sort |
ab initio modelling of calcium phosphate clusters and their vibrational spectra |
| publisher |
Інститут фізики конденсованих систем НАН України |
| publishDate |
2006 |
| url |
http://dspace.nbuv.gov.ua/handle/123456789/121443 |
| citation_txt |
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. |
| series |
Condensed Matter Physics |
| work_keys_str_mv |
AT boldeskulie abinitiomodellingofcalciumphosphateclustersandtheirvibrationalspectra AT sukhodublf abinitiomodellingofcalciumphosphateclustersandtheirvibrationalspectra AT kalinkevichan abinitiomodellingofcalciumphosphateclustersandtheirvibrationalspectra AT khavryutchenkovd abinitiomodellingofcalciumphosphateclustersandtheirvibrationalspectra |
| first_indexed |
2023-10-18T20:39:28Z |
| last_indexed |
2023-10-18T20:39:28Z |
| _version_ |
1796150770806030336 |