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Low-frequency parameterization of hydrogen bonding
W K Schroll1, L L Van Zandt, V K Saxena
1Department of Physics, Purdue University, West Lafayette, IN 47906.
Journal of Biomolecular Structure & Dynamics
|April 1, 1991
Summary
This study modifies the Lippincott and Schroeder hydrogen bond model for far-infrared frequencies. The updated model accurately describes hydrogen bond dynamics in lower frequency ranges, showing distinct effective force constants.
Area of Science:
- Physical Chemistry
- Spectroscopy
Background:
- The Lippincott and Schroeder model is a key tool for understanding hydrogen bonds.
- Its applicability is limited to specific frequency ranges, particularly optical and near-infrared.
Purpose of the Study:
- To extend the validity of the Lippincott and Schroeder hydrogen bond model.
- To adapt the model for far-infrared and lower frequency spectral regions.
Main Methods:
- Reviewing the original Lippincott and Schroeder model.
- Modifying the model's formulation for lower frequency ranges.
- Calculating and comparing effective force constants for both models.
Main Results:
- The original model is valid in the optical and near-infrared.
- A modified model is proposed for far-infrared and lower ranges.
- Significant differences in effective force constants are observed between the models.
Conclusions:
- The modified Lippincott and Schroeder model enhances the study of hydrogen bonds in far-infrared spectroscopy.
- Effective force constants differ notably between the original and modified models.