Theoretical Study of Glass Systems Using ab Initio Molecular Electronic Structure Theory. 1. Lithium Metaphosphate Glass

A methodology for the theoretical study of glass systems using ab initio molecular electronic structure theory is discussed. Lithium metaphosphate glass of the formula Li2O·P2O5 is considered, and the choice of models and methods is discussed. The presence and significance of multiple minima on the...

Full description

Saved in:
Bibliographic Details
Published in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2004-04, Vol.108 (17), p.3854-3858
Main Authors: Simandiras, Emmanuel D, Liakos, Dimitrios G
Format: Article
Language:English
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:A methodology for the theoretical study of glass systems using ab initio molecular electronic structure theory is discussed. Lithium metaphosphate glass of the formula Li2O·P2O5 is considered, and the choice of models and methods is discussed. The presence and significance of multiple minima on the potential energy surface is also discussed. Four lowest energy structures for the model (Li2O·P2O5)4 are given, and vibrational spectra are predicted and compared to experimental data. A structure that would indicate preference for the formation of P−O−P chains in the lithium metaphosphate glass is found to be the most stable energetically in the model. Good overall agreement with experimental infrared and Raman spectra is achieved.
ISSN:1089-5639
1520-5215
DOI:10.1021/jp035819o