Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 123, Issue 11, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.2008251
Keywords
-
Funding
- NIGMS NIH HHS [GM59230-005] Funding Source: Medline
Ask authors/readers for more resources
The effects of hydrogen-bond forming and breaking kinetics on the linear and coherent third-order infrared spectra of the OH stretch of HOD in D2O are described by Markovian, not necessarily Gaussian, fluctuations and simulated using the stochastic Liouville equations. Slow (0.5 ps) fluctuations are represented by a collective electrostatic coordinate, whereas fast (< 100 fs) frequency fluctuations are described using either a second collective electrostatic coordinate or a four-state jump (FSJ) model for hydrogen-bonding configurations. Parameters for both models were obtained using a 1-ns molecular-dynamics trajectory calculated using the TIP4P force field combined with an electrostatic ab initio map. The asymmetry of the photon-echo spectra (larger linewidth on the blue side than on the red side) predicted by the FSJ is in better agreement with recent experiments. (c) 2005 American Institute of Physics.
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