Determination of hydrogen atom positions in basic lead carbonate hydrocerussite by quantum chemical methods and simulation of the vibrational spectra

被引：3

作者：

Bissengaliyeva, M. R. ^{[1
]}

机构：

[1] Inst Problems Complex Dev Mineral Resources, Karaganda, Kazakhstan

来源：

JOURNAL OF STRUCTURAL CHEMISTRY | 2009年 / 50卷 / 02期

关键词：

atomic positions; crystal structure; vibrational spectra; thermodynamic functions; quantum chemical calculation; RAMAN-SPECTRA; DIFFRACTION; MINERALS;

D O I：

10.1007/s10947-009-0047-6

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Positions of hydrogen atoms in the crystal structure of basic lead carbonate hydrocerussite are determined by the PM5 quantum chemical method. Raman and infrared spectra as well as thermodynamic functions are calculated for this compound by the theory of crystal lattice dynamics.

引用

页码：343 / 347

页数：5

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