A variationally computed T = 300 K line list for NH3.
Calculations are reported on the rotation-vibration energy levels of ammonia with associated transition intensities. A potential energy surface obtained from coupled cluster CCSD(T) calculations and subsequent fitting against experimental data is further refined by a slight adjustment of the equilibrium geometry, which leads to a significant improvement in the rotational energy level structure. A new accurate ab initio dipole moment surface is determined at the frozen core CCSD(T)/aug-cc-pVQZ level. The calculation of an extensive ammonia line list necessitates a number of algorithmic improvements in the program TROVE that is used for the variational treatment of nuclear motion. Rotation-vibration transitions for (14)NH(3) involving states with energies up to 12,000 cm(-1) and rotational quantum number J = 20 are calculated. This gives 3.25 million transitions between 184,400 energy levels. Comparisons show good agreement with data in the HITRAN database but suggest that HITRAN is missing significant ammonia absorptions, particularly in the near-infrared.
Yurchenko
Sergei N
SN
Institut für Physikalische Chemie und Elektrochemie, Technische Universität Dresden, D-01062 Dresden, Germany.
Barber
Robert J
RJ
Yachmenev
Andrey
A
Thiel
Walter
W
Jensen
Per
P
Tennyson
Jonathan
J