TY  - JOUR
A1  - Sousa-Silva, C
A1  - Yurchenko, SN
A1  - Tennyson, J
JF  - Journal of Molecular Spectroscopy
KW  - Infrared
KW  -  Microwave
KW  -  Line lists
KW  -  Phosphine
KW  -  Variational calculation
SP  - 28 
VL  - 288
UR  - http://dx.doi.org/10.1016/j.jms.2013.04.002
ID  - discovery1386422
EP  -  37
N2  - An accurate and comprehensive room temperature rotation-vibration transition line list for phosphine (31PH3) is computed using a newly refined potential energy surface and a previously constructed ab initio electric dipole moment surface. Energy levels, Einstein A coefficients and transition intensities are computed using these surfaces and a variational approach to the nuclear motion problem as implemented in the program TROVE. A ro-vibrational spectrum is computed, covering the wavenumber range 0?8000 cm?1. The resulting line list, which is appropriate for temperatures up to 300 K, consists of a total of 137 million transitions between 5.6 million energy levels. Several of the band centres are shifted to better match experimental transition frequencies. The line list is compared to the most recent HITRAN database and other laboratorial sources. Transition wavelengths and intensities are generally found to be in good agreement with the existing experimental data, with particularly close agreement for the rotational spectrum. An analysis of the comparison between the theoretical data created and the existing experimental data is performed, and suggestions for future improvements and assignments to the HITRAN database are made.
AV  - public
SN  - 0022-2852
Y1  - 2013/06//
TI  - A computed room temperature line list for phosphine
ER  -