Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 114, Issue 20, Pages 6932-6936Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp912289e
Keywords
-
Categories
Funding
- National Science Foundation [CHE-518253]
Ask authors/readers for more resources
The low-lying potential energy minima of the H+(H2O)(n), n = 6, 21, and 22, protonated water clusters have been investigated using two versions of the self-consistent-charge density-functional tight-binding plus dispersion (SCC-DFTB+D) electronic structure methods. The relative energies of different isomers calculated using the SCC-DFTB+D methods are compared with the results of DFT and MP2 calculations. This comparison reveals that for H+(H2O)6 the SCC-DFTB+D method with H-bonding and third-order corrections more closely reproduces the results of the MP2 calculations, whereas for the n = 21 and 22 clusters, the uncorrected SCC-DFTB+D method performs better. Both versions of the SCC-DFTB+D method are found to be biased toward Zundel structures.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available