Atomistic Modeling of Vibrational Action Spectra in Polyatomic Molecules: Nuclear Quantum Effects
Author:
Affiliation:
1. ILM, Université Lyon I and CNRS UMR 5306, 43 Bd du 11 Novembre 1918, F69622 Villeurbanne Cedex, France
2. Institut des Sciences Moléculaires d’Orsay, UMR CNRS 8214, Université Paris Sud 11, Bât. 210, F91405 Orsay Cedex, France
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/jp5040147
Reference61 articles.
1. Harmonic Vibrational Frequencies: An Evaluation of Hartree−Fock, Møller−Plesset, Quadratic Configuration Interaction, Density Functional Theory, and Semiempirical Scale Factors
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3. Anharmonic vibrational properties by a fully automated second-order perturbative approach
4. Anharmonic Force Fields of Naphthalene-h 8 and Naphthalene-d 8
5. Vibrational Spectra of Methane Clathrate Hydrates from Molecular Dynamics Simulation
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