Interaction of nitrite with alkali oxides
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.587, pp.81-86, 2002 (SCI-Expanded, Scopus)
- Publication Type: Article / Article
- Volume: 587
- Publication Date: 2002
- Doi Number: 10.1016/s0166-1280(02)00081-7
- Journal Name: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
- Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Page Numbers: pp.81-86
- Middle East Technical University Affiliated: No
Abstract
The structural and electronic properties of nitrite (ONO) and alkali oxides (OX; X = H, Li, Na, K) have been investigated theoretically by performing ab initio calculations in the HF level. These species form alkali-metal nitrates (ONOOX). The optimized structures and the electronic properties of the systems ONO, OX, and ONOOX are obtained. (C) 2002 Elsevier Science B.V. All rights reserved.