ExoMol line lists. VIII A variationally computed line list for hot formaldehyde. (2015)
Keywords :
molecular data - opacity - planets and satellites atmospheres - stars: atmospheres - ISM: molecules
Abstract:A computed line list for formaldehyde, H_2_^12^C^16^O, applicable to temperatures up to T=1500K is presented. An empirical potential energy and ab initio dipole moment surfaces are used as the input to nuclear motion program TROVE. The resulting line list, referred to as AYTY, contains 10.3 million rotational-vibrational states and around 10 billion transition frequencies. Each transition includes associated Einstein- A coefficients and absolute transition intensities, for wavenumbers below 10000cm^-1^ and rotational excitations up to J=70. Room-temperature spectra are compared with laboratory measurements and data currently available in the HITRAN database. These spectra show excellent agreement with experimental spectra and highlight the gaps
...(more)
The data are in two parts. The first, h2co_0-70.dat contains a list of
10,296,998 rovibrational states.
Each state is labelled with: 6 normal mode vibrational quantum
numbers, and the vibrational symmetry; three rotational quantum
numbers including the total angular momentum J, the projection of J in
the z-axis K,rotational symmetry and 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.
Because of their size, the transitions are listed in 100 separate
files, each containing all the transitions in a 100cm^-1^ frequency
range. These and their contents are ordered by increasing frequency.
The name of the file includes the lowest frequency in the range; thus
the a-00500.dat file contains all the transitions in the frequency
range 500-600cm^-1^.
The transition files contain 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 energy file and the
transitions files are zipped, and need to be extracted before use.
There is a Fortran 90 programme, s_AYTY.f90 which may be used to
generate synthetic spectra (see s_AYTY.txt for details). 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 half-width. Sample input files
s_*.inp for use with s_SAlTY.f90 are supplied.
Ahmed F. Al-Refaie, ahmed.al-refaie.12(at)ucl.ac.uk S.N. Yurchenko, s.yurchenko(at)chemie.tu-dresden.de J. Tennyson, j.tennyson(at)ucl.ac.uk