Quantum chemical estimation of the fluoroacidity as a method to determine the conditions of subvalent bismuth stabilization in fluoride glasses

Authors

  • O.A. Kondakova
  • A.N. Romanov
  • V.B. Sulimov
  • E.D. Maslennikov

Keywords:

fluoroacidity
Lewis’ acids
quantum chemistry
parallel computing
subvalent bismuth

Abstract

A method of fluoroacidity estimation for inorganic compounds is proposed. The method is based on the quantum chemical calculations of the enthalpy for a fluoroacid neutralization reaction. The fluoroacidity is calculated for a number of possible fluoride components of optical glasses. These estimates can be taken into account when designing the glasses with the maximum fluoroacidity of the respective melts. Such materials can be used for making optical media doped with NIR luminescent subvalent bismuth compounds stabilized in acidic melts.

New computational technologies

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Published

2012-09-06

Issue

Vol. 13 (2012): Issue 2.

Section

Section 1. Numerical methods and applications

Author Biographies

O.A. Kondakova

Lomonosov Moscow State University,
Research Computing Center
• Senior Researcher

A.N. Romanov

Lomonosov Moscow State University,
Research Computing Center
• Leading Researcher

V.B. Sulimov

Dimonta, LLC
• Head of Laboratory

E.D. Maslennikov

Dimonta, LLC
• Programmer

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