A theoretical room-temperature line list for 15NH3

Sergei N. Yurchenko 
JQSRT (2014)
===============================================================================

Abstract: 
A new room temperature line list for 15NH3 is presented. This line list
comprised of transition frequencies and Einstein coefficients has been generated using the
'spectroscopic' potential energy surface NH3-Y2010 and an ab initio dipole
moment surface. The 15NH3 line list is based on the  same same computational
procedure used for the the line list for 14NH3  BYTe reported recently  and
should be as  accurate. Comparisons with experimental frequencies and intensities are
presented.

Description: 

The data are in two parts. The first, BYTe-15.states contains a list of  
2 394 478 rovibrational states of 15NH3. It also includes some states (J=0) with gns=0.0.

Each state is labelled with: seven normal mode vibrational quantum numbers and 
the vibrational symmetry; three rotational quantum numbers including the total 
angular momentum J and rotational  symmetry; the total symmetry quantum 
number Gamma. In addition there are six local mode vibrational numbers and 
the largest coeffecient used to assign the state in question. Each rovibrational 
state has a unique number, which is the number of the row in which it appears 
in the file. This number is the means by which the state is related to the second 
part of the data system, the transitions files. The total degeneracy is also given to 
facilitate the intensity calculations.  

The 80 transition files BYTe-15-*.trans contain  80 515 767 transitions given by three columns: 
the reference number in the energy file of the upper state; that of the lower state; 
and the Einstein A coefficient of the transition. The transitions ordered by increasing 
frequency.

There is a Fortran 90 programme, spectrum_exomol.f90 which may be used to 
generate synthetic spectra. Using this, it is possible to generate absorption or emission 
spectra in either 'stick' form or else cross-sections convoluted with a gaussian with 
the half-width at half maximum being specified by the user, or with a the temperature-dependent doppler 
It can also generate the partition function for a set of temperatures (see spectra_partfunc.inp).
half-width. Sample input files spectra_*.inp for use with spectrum_exomol.f90 are supplied.

File Summary:
ReadMe.dat                      This file
spectrum_exomol.f90             Programme for generating spectra
spectra_partfunc.inp            Illustration of 'partfunc' input file
spectra_stick.inp               Illustration of 'stick' input file
spectra_doppl.inp               Illustration of 'doppl' input file
spectra_gauss.inp               Illustration of 'gauss' input file
BYTe-15.states                  Labelled rovibrational states
BYTe-15-*.trans                 Transition files with frequency-ordered transitions