The calculation of active Raman modes of α-quartz crystal via density functional theory based on B3LYP Hamiltonian in 6-311+G(2d) basis set

被引：5

作者：

Talebian, M. ^{[1
]}

Talebian, E. ^{[1
]}

Abdi, A. ^{[1
]}

机构：

[1] Urmia Univ Urmia, Dept Phys, Fac Sci, Orumiyeh, Iran

来源：

PRAMANA-JOURNAL OF PHYSICS | 2012年 / 78卷 / 05期

关键词：

Density functional theory; Raman; cluster models; normal modes; Hessian matrix; quartz; CORRELATION-ENERGY; APPROXIMATION; MOLECULES; EXCHANGE; ACCURATE; ATOMS; SIO2;

D O I：

10.1007/s12043-012-0287-4

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We obtained an approximation of the force field of alpha-quartz crystal using a new idea of applying density functional theory [J Purton, R Jones, C R A Catlow and M Leslie, Phys. Chem. Minerals 19, 392 (1993)]. Our calculations were based on B3LYP Hamiltonian [A N Lazarev and A P Mirgorodsky, Phys. Chem. Minerals 18, 231 (1991)] in 6-311+G(2d) basis set for H16Si7O6 cluster and included a unit cell of the lattice. The advantage of our method is the increase in the speed of calculations and the better adaption of simulation results with the experimental data.

引用

页码：803 / 810

页数：8

共 18 条

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