Published May 1996
| Version v1
Journal article
A quantum-chemical study of the destruction of the infinite random network in vitreous B2O3
- 1. AN SSSR, Moscow (Russian Federation). Inst. Obshchej i Neorganicheskoj Khimii
- 2. AN SSSR, Chernogolovka (Russian Federation). Otdelenie Inst. Khimicheskoj Fiziki
Description
Possibility of destruction of the infinite random network in vitreous B2O3 is studied within the framework of a cluster approximation using a semiempiric MNDO scheme. Boroxol ring rupture with the formation of fragments containing terminal O=B groups with double bonds between boron and oxygen atoms is shown to require a minimum expenditure of energy. Higher energy input is required to produce fragments with unpaired electrons. Vibrational spectra of the most probable fragments which are generated on destruction of the infinite random network in vitreous B2O3 are calculated. 16 refs., 1 fig., 8 tabs
Additional details
Additional titles
- Original title (Russian)
- Квантово-химическое исследование разрушения непрерывной неупорядоченно й сетки в стеклообразном Б
Publishing Information
- Journal Title
- Zhurnal Neorganicheskoj Khimii
- Journal Volume
- 41
- Journal Issue
- 5
- Journal Page Range
- p. 804-812.
- ISSN
- 0044-457X
- CODEN
- ZNOKAQ
INIS
- Country of Publication
- Russian Federation
- Country of Input or Organization
- Russian Federation
- INIS RN
- 28000076
- Subject category
- S37: INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY;
- Descriptors DEI
- BORON OXIDES; CHEMICAL BONDS; DECOMPOSITION; DISSOCIATION ENERGY; GLASS; INTERATOMIC DISTANCES; MOLECULAR STRUCTURE; STRUCTURAL CHEMICAL ANALYSIS; VIBRATIONAL STATES
- Descriptors DEC
- BORON COMPOUNDS; CHALCOGENIDES; CHEMICAL REACTIONS; DISTANCE; ENERGY; ENERGY LEVELS; EXCITED STATES; OXIDES; OXYGEN COMPOUNDS