Rovibrational electric dipole and quadrupole matrix elements for water molecule, in richmol format
收藏资源简介：
Ro-vibrational energies, matrix elements of electric dipole and electric quadrupole operators of H<sub>2</sub><sup>16</sup>O, calculated using variational approach TROVE, based on spectroscopically-refined potential energy surface and <em>ab initio</em> 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<sup>-1</sup>, file "h2o_p48_j40_emax4000_rovib.h5" contains states up to 4000 cm<sup>-1</sup> (to be used for Richmol tutorials)
