Additionally, the same constants for molecules15with four or more atoms agree to within 20 MHz (0.12%) of experiment for the current16test set. Lee10MS 245-3, NASA Ames Research Center, Moffett Field, CA 9403511Abstract12The CcCR quartic force field (QFF) methodology is capable of computing B0and C013rotational constants to within 35 MHĨ、z (0.14%) of experiment for triatomic and larger14molecules with at least two heavy atoms. Fortenberrħ、y8Department of Chemistry & Biochemistry, University of Mississippi, University, MS 38677-18489Timothy J.
Westbrook6Department of Chemistry & Biochemistry, University of Mississippi, University, MS 38677-18487Ryan C. Gardner4Department of Chemistry & Biochemistry, University of Mississippi, University, MS 38677-18485Brent R. 2020 Published by Elsevier B.V.Highly-Accurate Quartic Force Fields for the Prediction of1Anharmonic RĦ、otational Constants and Fundamental2Vibrational Frequencies3Mason B. Please note that, during the production process, errorsmay be discovered which could affect the content, and all legal disclaimers that apply to the journal pertain. This versionwill undergo additional copyediting, typesetting and review before it is published in its final form, but we areproviding this version to give eĥ、arly visibility of the article.
H2CO MOLECULAR GEOMETRY PDF
Lee, Highly-Accurate QuarticFģ、orce Fields for the Prediction of Anharmonic Rotational Constants and Fundamental Vibrational Frequencies,Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy (2020), doi: https:/doi.org/10.1016/j.saa.2020.119184This is a PDF file of an article that has undergone enhancements after acĤ、ceptance, such as the addition of a coverpage and metadata, and formatting for readability, but it is not yet the definitive version of record. LeePII:S1386-1425(20)31163-XDOI:https:/doi.org/10.1016/j.saa.2020.1Ģ、19184Reference:SAA 119184To appear in:Spectrochimica Acta Part A: Molecular and Bio-molecular SpectroscopyReceived Date:22 July 2020Revised Date:29 October 2020Accepted Date:1 November 2020Please cite this article as: M.B. 1、Journal Pre-proofsReview ArticleHighly-Accurate Quartic Force Fields for the Prediction of Anharmonic Rota-tional Constants and Fundamental Vibrational FrequenciesMason B.
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