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An ab initio path integral molecular dynamics study of double proton transfer in the formic acid....
- Source :
-
Journal of Chemical Physics . 10/1/1998, Vol. 109 Issue 13, p5290. 10p. 2 Diagrams, 2 Charts, 11 Graphs. - Publication Year :
- 1998
-
Abstract
- Investigates the double proton transfer in the formic acid dimer using ab initio path integral molecular dynamics (PIMD). Description of the electronic structure by Kohn-Sham formulation of the density functional theory; Details on the PIMD approach of Tuckerman; Results of the thermal and quantum fluctuations around the equilibrium structure.
- Subjects :
- *PATH integrals
*MOLECULAR dynamics
*FORMIC acid
*PROTON transfer reactions
Subjects
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 109
- Issue :
- 13
- Database :
- Academic Search Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 4156649
- Full Text :
- https://doi.org/10.1063/1.477147