Ab initio modelling of calcium phosphate clusters and their vibrational spectra

• Дата: 2006
• Автори: Boldeskul, I.E., Sukhodub, L.F., Kalinkevich, A.N., Khavryutchenko, V.D.
• 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
• 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.

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...