calculated rovib spectral data for cis and trans HOCO at 296 K - J Phys Chem A Paper The Rovibrational Spectra of trans- and cis- HOCO, Calculated by MULTIMODE with ab initio Potential Energy and Dipole Moment Surfaces Stuart Carter, Yimin Wang and Joel M. Bowman∗

The Rovibrational Spectra of trans- and cis- HOCO,
Calculated by MULTIMODE with ab initio Potential Energy and Dipole Moment
Surfaces

Stuart Carter, Yimin Wang and Joel M. Bowman∗


Supporting Information Description

The
two files ‘trans296’ and cis296” are all spectral line intensities, as
described in the paper, for trans and cis-HOCO, respectively at 296 K as a
function of increasing transition energy, as shown in Figures 1 and 2 of the
paper. 

Each
record in the files has a header with labels

J"
(N1,N2,N3,N4,N5,N6)" Ka" Kc" S   E"

J'
(N1,N2,N3,N4,N5,N6)' Ka' Kc' E'

E'-E" 
R^2(AU)  R^2(DEBYE^2) S(1/ATM/CM2) S(CM/MOLE) (P,Q,R?)

followed
by the corresponding data.  Each record
is separated  by 
**************************************************    

All quantities denoted with “ are for the initial state
and those denoted with ‘ are for the final state.  All energies, E” or E’ are in cm-1.
 J Ka Kc are
standard rotation quantum numbers, N1, etc. are labels for vibrational states
corresponding to the normal modes in order of increasing energy, WITH THE
EXCEPTION OF N6. This is a label for the delocalized torsion mode.  Here is the convention.  N6 = 0 is the ground torsion state of trans,
N6=1 is the first excited torsion state of trans then for trans the sequence
continues at N6=3, 5, 7, 9 etc for the first overtone, second overtone etc of
trans.  N6=2 denotes the ground torsion
state of cis.  (This is what is shown
below).  Then N6=4,6,8, 10… denote
excited cis torsions.  At some value of
N6 we start to see delocalized states.  (See
Wang, Y.; Carter, S.; Bowman, J. M.
Variational Calculations Of Vibrational Energies and 
IR Spectra of trans- and
cis-HOCO Using New ab initio Potential Energy and Dipole Moment 
Surfaces. J.
Phys. Chem. A 2013, 117, 9343–9352. for a discussion of
these.)  All data refer to the ground
vibrational of cis or trans-HOCO for a range of J from 0 to 9 inclusive.  Note the quantum assignments
(N1,N2,N3,N4,N5,N6)' for final states is just a rough guide. 

In
the example below 0 0 0 0 0 2 represents the ground vibrational state of
cis-HOCO S is a symmetry label which here is always 1 and so can be basically
ignored.  

The
third line is the transition energy, E’-E”, R^2 and S in two sets of
units.  These are directly from eq. (1)
of the paper, E” corresponds to Er and E’-E” to ni of that
equation.  Finally a label for the type
of rotational branch is given. 
***************************************************************

1
  0   0   0 
   0      0    2
   0   1    1  552.4591791570921

1  
0   0   0     0  
0   2   1  0    556.8613154782342

4.402136321142166 
0.3578071515953164 2.311301415783682

0.151578443037134 
6.1136425631820724E-021 Q