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Vibrational Energy Levels of the Simplest Criegee Intermediate (CH2OO) from Full-dimensional Lanczos, MCTDH, and MULTIMODE Calculations
Journal of Chemical Physics
  • Hua-Gen Yu
  • Steve Alexandre Ndengué
  • Jun Li
  • Richard Dawes, Missouri University of Science and Technology
  • Hua Guo
Accurate vibrational energy levels of the simplest Criegee intermediate (CH2OO) were determined on a recently developed ab initio based nine-dimensional potential energy surface using three quantum mechanical methods. the first is the iterative Lanczos method using a conventional basis expansion with an exact Hamiltonian. the second and more efficient method is the multi-configurational time-dependent Hartree (MCTDH) method in which the potential energy surface is refit to conform to the sums-of-products requirement of MCTDH. Finally, the energy levels were computed with a vibrational self-consistent field/virtual configuration interaction method in MULTIMODE. the low-lying levels obtained from the three methods are found to be within a few wave numbers of each other, although some larger discrepancies exist at higher levels. the calculated vibrational levels are very well represented by an anharmonic effective Hamiltonian.
Research Center/Lab(s)
Center for High Performance Computing Research
Keywords and Phrases
  • Calculations,
  • Hamiltonians,
  • Molecular physics,
  • Potential energy,
  • Potential energy surfaces,
  • Quantum chemistry,
  • Quantum theory,
  • Vibrations (mechanical),
  • Configuration interaction method,
  • Criegee intermediates,
  • Effective Hamiltonian,
  • Iterative Lanczos method,
  • Multimode calculations,
  • Quantum mechanical method,
  • Self-consistent field,
  • Vibrational energy levels,
  • Iterative methods
Document Type
Article - Journal
Document Version
Final Version
File Type
© 2015 American Institute of Physics (AIP), All rights reserved.
Publication Date
Citation Information
Hua-Gen Yu, Steve Alexandre Ndengué, Jun Li, Richard Dawes, et al.. "Vibrational Energy Levels of the Simplest Criegee Intermediate (CH2OO) from Full-dimensional Lanczos, MCTDH, and MULTIMODE Calculations" Journal of Chemical Physics Vol. 143 Iss. 8 (2015) ISSN: 0021-9606
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