Published June 14, 2021
| Version v3
Dataset
Open
Rovibrational electric dipole and quadrupole matrix elements for water molecule, in richmol format
Authors/Creators
- 1. Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY
- 2. Department of Physics and Astronomy, University College London
Description
Ro-vibrational energies, matrix elements of electric dipole and electric quadrupole operators of H216O, calculated using variational approach TROVE, based on spectroscopically-refined potential energy surface and ab initio calculated dipole and quadrupole moment surfaces. The results are stored in HDF5-type file format suitable for the use with richmol program (https://github.com/CFEL-CMI/richmol)
Research articles produced this data:
- A. Campargue, S. Kassi, A. Yachmenev, A. Kyuberis, J. Küpper, S. N. Yurchenko, "Observation of electric-quadrupole infrared transitions in water vapor", Phys. Rev. Research 2, 023091 (2020) [10.1103/PhysRevResearch.2.023091]
- A. Campargue, A. M. Solodov, A. A. Solodov, A. Yachmenev, S. N. Yurchenko, "Detection of electric-quadrupole transitions in water vapour near 5.4 and 2.5 μm", PCCP 22, 12476-12481 (2020) [10.1039/D0CP01667E]
File "h2o_p48_j40_rovib.h5" contains states up to 15000 cm-1, file "h2o_p48_j40_emax4000_rovib.h5" contains states up to 4000 cm-1 (to be used for Richmol tutorials)