High-Level, First-principles, Full-dimensional Quantum Calculation of the Ro-vibrational Spectrum of the Simplest Criegee Intermediate (CH₂OO)
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.
J. Li 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, no. 13, pp. 2364-2369, American Chemical Society (ACS), Jul 2014.
The definitive version is available at https://doi.org/10.1021/jz501059m
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
International Standard Serial Number (ISSN)
Article - Journal
© 2014 American Chemical Society (ACS), All rights reserved.
01 Jul 2014