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Ab initio molecular dynamics study of crystalline nitric acid trihydrate
- Source :
- Journal of Physical Chemistry A. Oct 28, 1999, Vol. 103 Issue 43, p8678, 6 p.
- Publication Year :
- 1999
-
Abstract
- Investigation of crystalline nitric acid trihydrate properties at 195 K has been carried out by means of Car-Parrinello molecular dynamics calculations. Results demonstrate that a proton requires free energy to reach the center of the oxygen-oxygen pair.
Details
- ISSN :
- 10895639
- Volume :
- 103
- Issue :
- 43
- Database :
- Gale General OneFile
- Journal :
- Journal of Physical Chemistry A
- Publication Type :
- Academic Journal
- Accession number :
- edsgcl.58664627