Publication Type |
Journal Article |
School or College |
College of Science |
Department |
Chemistry |
Creator |
Voth, Gregory Alan |
Other Author |
Paesani, Francesco |
Title |
Quantitative assessment of the accuracy of centroid molecular dynamics for the calculation of the infrared spectrum of liquid water |
Date |
2010 |
Description |
A detailed analysis of the infrared lineshapes corresponding to the intramolecular bond vibrations of HOD in either H2O or D2O is presented here in order to quantitatively assess the accuracy of centroid molecular dynamics in reproducing the correct features of the infrared spectrum of water at ambient conditions. Through a direct comparison with the results obtained from mixed quantum-classical calculations, it is shown that centroid molecular dynamics provides accurate vibrational shifts and lineshapes when the intramolecular bond stretching vibrations are described by a physically reasonable anharmonic potential. Artificially large redshifts due to a so-called "curvature problem" are instead obtained with an unphysical shifted harmonic potential because the latter allows substantial probability density at zero bond lengths. |
Type |
Text |
Publisher |
American Institute of Physics (AIP) |
Journal Title |
The Journal of Chemical Physics |
Volume |
132 |
Issue |
1 |
First Page |
14105 |
Last Page |
141051 |
DOI |
10.1063/1.3291212 |
citatation_issn |
219606 |
Language |
eng |
Bibliographic Citation |
Paesani, F., & Voth, G. A. (2010). Quantitative assessment of the accuracy of centroid molecular dynamics for the calculation of the infrared spectrum of liquid water. Journal of Chemical Physics, 132(1), 0141051-1-6. |
Rights Management |
(c)American Institute of Physics. The following article by Paesani, F., & Voth, G. A. appeared in Journal of Journal of Chemical Physics, 132 (1), 2010 and may be found at doi:10.1063/1.3291212. |
Format Medium |
application/pdf |
Format Extent |
964,180 bytes |
Identifier |
ir-main,12292 |
ARK |
ark:/87278/s6f486bx |
Setname |
ir_uspace |
ID |
703593 |
Reference URL |
https://collections.lib.utah.edu/ark:/87278/s6f486bx |