Supplementary information: The nuclear-spin-forbidden rovibrational transitions of water from first principles

Supplementary material to the manuscript "The nuclear-spin-forbidden rovibrational transitions of water from first principles" by Andrey Yachmenev, Guang Yang, Emil Zak, Sergei Yurchenko, and Jochen Küpper, J. Chem. Phys., submitted.

The data set contains hyperfine (spin-rovibrational) energies and dipole transition spectrum of water molecule (H216O), calculated using variational approach TROVE and RichMol, and included spin-rotational and spin-spin hyperfine interactions.

h2o_exomol_F.states and h2o_exomol_F.trans - 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 h2o_exomol_F.states file are arranged by quantum number of total angular momentum F = I + J (spin + rotation) in ascending order.

h2o_exomol_J.states and h2o_exomol_J.trans - contain same data as h2o_exomol_F.states and h2o_exomol_F.trans files, except that the states in h2o_exomol_J.states file are arranged by rotational quantum number (J) in ascending order.

Structure of h2o_exomol_F.states and h2o_exomol_J.states files:

Column No.
Kind  
Meaning                    

1
int
state ID number

2
float
hyperfine state energy relative to the ZPE, in cm-1

3
int
state degeneracy

4
int
value of F quantum number (total spin-rotational angular momentum)

5
str
state symmetry in C2v

6
int
value of J quantum number (total rotational angular momentum)

7
str
symmetry of state's rotational component in C2v

8
int
value of ka quantum number (a-axis projection of rotational angular momentum)

9
int
value of kc quantum number (c-axis projection of rotational angular momentum)

10
int
value of v1 vibrational quantum number

11
int
value of v2 vibrational quantum number

12
int
value of v3 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-1

Structure of h2o_exomol_F.trans and h2o_exomol_J.trans files:

Column No.
Kind
Meaning

1
int
ID number of final transition state (col. no. 1 in h2o_exomol_F.states or h2o_exomol_J.states file)

2
int
ID number of initial transition state (col. no. 1 in h2o_exomol_F.states or h2o_exomol_J.states file)

3
float
Einstein A-coefficient, in s-1

4
float
Transition wavenumber, in cm-1