Choi, TH and Jordan, KD
(2010)
Application of the SCC-DFTB method to H<sup>+</sup>(H<inf>2</inf>O) <inf>6</inf>, H<sup>+</sup>(H<inf>2</inf>O)<inf>21</inf>, and H<sup>+</sup> (H<inf>2</inf>O)<inf>22</inf>.
Journal of Physical Chemistry B, 114 (20).
6932 - 6936.
ISSN 1520-6106
![[img]](http://d-scholarship-dev.library.pitt.edu/style/images/fileicons/text_plain.png) |
Plain Text (licence)
Available under License : See the attached license file.
Download (1kB)
|
Abstract
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. © 2010 American Chemical Society.
Share
| Citation/Export: |
|
| Social Networking: |
|
Details
Metrics
Monthly Views for the past 3 years
Plum Analytics
Altmetric.com
Actions (login required)
 |
View Item |
![[feed]](/images/feed-icon-32x32.png){kind=icon}