Ab initio modelling of calcium phosphate clusters and their vibrational spectra

被引：0
|
作者：
Boldeskul, I. E.
Sukhodub, L. F.
Kalinkevich, A. N.
Khavryutchenko, V. D.
机构：
[1] Natl Acad Sci Ukraine, Inst Phys Appl, UA-40030 Sumy, Ukraine
[2] Natl Acad Sci Ukraine, Inst Sorpt & Problems Endoecol, UA-03164 Kiev, Ukraine
来源：
CONDENSED MATTER PHYSICS | 2006年 / 9卷 / 04期
关键词：
molecular simulation; cluster approximation; calcium phosphate; hydroxyapatite; normal coordinate analysis;
D O I：
暂无
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
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.
引用
收藏
页码：669 / 679
页数：11
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