Ab initio quantum-mechanical simulation of the Raman spectrum of grossular

被引：19

作者：

Dovesi, R. ^{[1
,2
]}

Valenzano, L. ^{[1
,2
]}

Pascale, F.

Zicovich-Wilson, C. M. ^{[3
]}

Orlando, R. ^{[4
]}

机构：

[1] Univ Turin, IFM, Dipartimento Chim, I-10125 Turin, Italy

[2] Ctr Excellence, I-10125 Turin, Italy

[3] Univ Autonoma Estado Morelos, Fac Ciencias, Cuernavaca 62209, Morelos, Mexico

[4] Univ Piemonte Orientale, Dipartimento Sci & Tecnol Avanzate, I-15100 Alessandria, Italy

来源：

JOURNAL OF RAMAN SPECTROSCOPY | 2009年 / 40卷 / 04期

关键词：

garnets; grossular; Raman spectrum; periodic calculations; ab initio; VIBRATION FREQUENCIES; CRYSTAL CODE; SILICATE GARNETS; PYROPE; ANDRADITE; COMPUTER;

D O I：

10.1002/jrs.2144

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

The Raman spectrum of the grossular garnet Ca(3)Al(2)Si(3)O(12) has been simulated with the periodic ab initio CRYSTAL code by adopting an all-electron Gaussian-type basis set and the B3LYP Hamiltonian. The wavenumbers of the 25 Raman active modes (3 of A(1g), 8 of E(g) and 14 of F(2g) symmetry) are in excellent agreement with two sets of accurate experimental data. Isotopic substitution is used to measure the participation of Ca and Si (Al is constrained in a centro-symmetric position) to the various modes. Copyright (C) 2008 John Wiley & Sons, Ltd.

引用

页码：416 / 418

页数：3

共 21 条

[1] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652

[2]

Chaplin T, 1998, AM MINERAL, V83, P841

[3] Single crystal Raman spectrum of uvarovite, Ca3Cr2Si3O12 [J].

Chopelas, A .

PHYSICS AND CHEMISTRY OF MINERALS, 2005, 32 (8-9) :525-530

[4]

Deer W.A., 1997, ROCK FORMING MINERAL, VSecond

[5]

Dovesi R., 2006, CRYSTAL06 USERS MANU

[6]

HOFMEISTER AM, 1991, PHYS CHEM MINER, V17, P503

[7]

Koch W., 2001, CHEM GUIDE DENSITY F

[8] Raman spectra of silicate garnets [J].

Kolesov, BA ;

Geiger, CA .

PHYSICS AND CHEMISTRY OF MINERALS, 1998, 25 (02) :142-151

[9] Low-temperature single-crystal Raman spectrum of pyrope [J].

Kolesov, BA ;

Geiger, CA .

PHYSICS AND CHEMISTRY OF MINERALS, 2000, 27 (09) :645-649

[10] Lattice dynamics calculations of the phonon spectra and thermodynamic properties of the aluminosilicate garnets pyrope, grossular, and spessartine M3Al2Si3O12 (M=Mg, Ca, and Mn) -: art. no. 094302 [J].

Mittal, R ;

Chaplot, SL ;

Choudhury, N .

PHYSICAL REVIEW B, 2001, 64 (09)

← 1 2 3 →