How to VPT2: Accurate and Intuitive Simulations of CH Stretching Infrared Spectra Using VPT2+K with Large Effective Hamiltonian Resonance Treatments
Author:
Affiliation:
1. Department of Chemistry, University of Florida, Gainesville, Florida 32611, United States
2. Department of Chemistry, University of Georgia, Athens, Georgia 30602, United States
Funder
Division of Chemistry
Basic Energy Sciences
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.0c09526
Reference109 articles.
1. Wilson, E. B., Jr.; Decius, J. C.; Cross, P. C. Molecular Vibrations: The Theory of Infrared and Raman Vibrational Spectra; McGraw-Hill, 1955; p 388.
2. Califano, S. Vibrational States; John Wiley & Sons, Ltd., 1976; p 335.
3. Mills, I. M. Vibration-Rotation Structure in Asymmetric and Symmetric Top Molecules; Academic Press, 1972; p 115–140.
4. The self-consistent-field approach to polyatomic vibrations
5. Infrared laser spectroscopy of the n-propyl and i-propyl radicals: Stretch-bend Fermi coupling in the alkyl CH stretch region
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