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), Jan 2014.
The definitive version is available at http://dx.doi.org/10.1021/jz501059m
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