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High-Level, First-principles, Full-dimensional Quantum Calculation of the Ro-vibrational Spectrum of the Simplest Criegee Intermediate (CH2OO)
Journal of Physical Chemistry Letters
  • Jun Li
  • Stuart Carter
  • Joël M. Bowman
  • Richard Dawes, Missouri University of Science and Technology
  • Daiqian Xie
  • Hua Guo
Abstract

The ro-vibrational spectrum of the simplest Criegee intermediate (CH 2OO) has been determined quantum mechanically based on nine-dimensional potential energy and dipole surfaces for its ground electronic state. the potential energy surface is fitted to more than 50 000 high-level ab initio points with a root-mean-square error of 25 cm-1, using a recently proposed permutation invariant polynomial neural network method. the calculated rotational constants, vibrational frequencies, and spectral intensities of CH2OO are in excellent agreement with experiment. the potential energy surface provides a valuable platform for studying highly excited vibrational and unimolecular reaction dynamics of this important molecule. © 2014 American Chemical Society.

Department(s)
Chemistry
Research Center/Lab(s)
Center for High Performance Computing Research
Keywords and Phrases
  • Potential energy surfaces,
  • Quantum chemistry,
  • Vibrational spectra,
  • Ab initio calculations,
  • Criegee intermediates,
  • Ground electronic state,
  • Invariant polynomials,
  • ro-vibrational spectrum,
  • Root-mean square errors,
  • Rotational constants,
  • Unimolecular reactions,
  • Calculations,
  • ab initio calculations,
  • Criegee intermediate,
  • potential energy surface,
  • ro-vibrational spectrum
Document Type
Article - Journal
Document Version
Citation
File Type
text
Language(s)
English
Rights
© 2014 American Chemical Society (ACS), All rights reserved.
Publication Date
7-1-2014
Citation Information
Jun Li, Stuart Carter, Joël M. Bowman, Richard Dawes, et al.. "High-Level, First-principles, Full-dimensional Quantum Calculation of the Ro-vibrational Spectrum of the Simplest Criegee Intermediate (CH2OO)" Journal of Physical Chemistry Letters Vol. 5 Iss. 13 (2014) p. 2364 - 2369 ISSN: 1948-7185
Available at: http://works.bepress.com/richard_dawes/60/