Supplementary information: The nuclear-spin-forbidden rovibrational transitions of water from first principles
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<strong>Supplementary material to the manuscript <em>"The nuclear-spin-forbidden rovibrational transitions of water from first principles"</em> by Andrey Yachmenev, Guang Yang, Emil Zak, Sergei Yurchenko, and Jochen Küpper, <em>J. Chem. Phys., submitted.</em></strong> The data set contains hyperfine (spin-rovibrational) energies and dipole transition spectrum of water molecule (H<sub>2</sub><sup>16</sup>O), calculated using variational approach TROVE and RichMol, and included spin-rotational and spin-spin hyperfine interactions. <strong>h2o_exomol_F.states </strong>and<strong> h2o_exomol_F.trans</strong> - hyperfine linelist of water stored in the ExoMol format (see, e.g., J. Molec. Spectrosc., 327, 73-94 (2016)). The two files contain a set of hyperfine states with assignments and a set of dipole transitions (Einstein A-coefficients), respectively. The states in <strong>h2o_exomol_F.states</strong> file are arranged by quantum number of total angular momentum F = I + J (spin + rotation) in ascending order. <strong>h2o_exomol_J.states </strong>and<strong> h2o_exomol_J.trans</strong> - contain same data as <strong>h2o_exomol_F.states </strong>and<strong> h2o_exomol_F.trans</strong> files, except that the states in <strong>h2o_exomol_J.states</strong> file are arranged by rotational quantum number (J) in ascending order. Structure of<strong> h2o_exomol_F.states </strong>and<strong> h2o_exomol_J.states </strong>files: Column No. Kind Meaning 1 int state ID number 2 float hyperfine state energy relative to the ZPE, in cm<sup>-1</sup> 3 int state degeneracy 4 int value of F quantum number (total spin-rotational angular momentum) 5 str state symmetry in C<sub>2v</sub> 6 int value of J quantum number (total rotational angular momentum) 7 str symmetry of state's rotational component in C<sub>2v</sub> 8 int value of k<sub>a</sub> quantum number (a-axis projection of rotational angular momentum) 9 int value of k<sub>c</sub> quantum number (c-axis projection of rotational angular momentum) 10 int value of v<sub>1</sub> vibrational quantum number 11 int value of v<sub>2</sub> vibrational quantum number 12 int value of v<sub>3</sub> vibrational quantum number 13 int value of I quantum number (total nuclear spin) 14 float reference rovibrational state energy (i.e., without hyperfine effects) relative to the ZPE, in cm<sup>-1</sup> Structure of<strong> h2o_exomol_F.trans </strong>and<strong> h2o_exomol_J.trans </strong>files: Column No. Kind Meaning 1 int ID number of final transition state (col. no. 1 in <strong>h2o_exomol_F.states </strong>or<strong> h2o_exomol_J.states </strong>file) 2 int ID number of initial transition state (col. no. 1 in <strong>h2o_exomol_F.states </strong>or<strong> h2o_exomol_J.states </strong>file) 3 float Einstein A-coefficient, in s<sup>-1</sup> 4 float Transition wavenumber, in cm<sup>-1</sup>
