Published August 31, 2017
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Supplementary material: General variational approach to nuclear-quadrupole coupling in rovibrational spectra of polyatomic molecules
Authors/Creators
- 1. Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY, Notkestrasse 85, 22607 Hamburg, Germany; The Hamburg Center for Ultrafast Imaging, Universität Hamburg, Luruper Chaussee 149, 22761 Hamburg, Germany
- 2. Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY, Notkestrasse 85, 22607 Hamburg, Germany; The Hamburg Center for Ultrafast Imaging, Universität Hamburg, Luruper Chaussee 149, 22761 Hamburg, Germany; Department of Physics, Universität Hamburg, Luruper Chaussee 149, 22761 Hamburg, Germany
Description
Supplementary material to the manuscript: General variational approach to nuclear-quadrupole coupling in rovibrational spectra of polyatomic molecules
Composed of three files:
1. nh3_efg.zip - compressed folder containing Fortran 90 program, together with the input/output examples and README file, for computing the electric field gradient tensor of NH3.
2. nh3_linelist.tar - contains compressed file with the rovibrational line list of NH3 with quadrupole coupling components, together with the Python scripts for extracting desired transitions and README file.
nh3_qmom_suppinfo.pdf - PDF file with equations skipped in the main manuscript.
Notes
Besides DESY, this work has been supported by the excellence cluster "The Hamburg Center for Ultrafast Imaging—Structure, Dynamics and Control of Matter at the Atomic Scale" of the Deutsche Forschungsgemeinschaft (CUI, DFG- EXC1074).