eprintid: 1386422
rev_number: 61
eprint_status: archive
userid: 608
dir: disk0/01/38/64/22
datestamp: 2013-02-25 20:45:16
lastmod: 2021-09-28 22:28:22
status_changed: 2014-07-18 13:38:02
type: article
metadata_visibility: show
item_issues_count: 0
creators_name: Sousa-Silva, C
creators_name: Yurchenko, SN
creators_name: Tennyson, J
title: A computed room temperature line list for phosphine
ispublished: pub
divisions: UCL
divisions: B04
divisions: C06
divisions: F60
keywords: Infrared, Microwave, Line lists, Phosphine, Variational calculation
abstract: 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.
date: 2013-06
official_url: http://dx.doi.org/10.1016/j.jms.2013.04.002
vfaculties: VMPS
oa_status: green
full_text_type: other
language: eng
primo: open
primo_central: open_green
verified: verified_manual
elements_source: WoS-Lite
elements_id: 853572
doi: 10.1016/j.jms.2013.04.002
lyricists_name: Sousa Silva, Clara
lyricists_name: Tennyson, Jonathan
lyricists_name: Yurchenko, Sergey
lyricists_id: SOUSA57
lyricists_id: JTENN43
lyricists_id: SYURC56
full_text_status: public
publication: Journal of Molecular Spectroscopy
volume: 288
pagerange: 28 - 37
issn: 0022-2852
citation:        Sousa-Silva, C;    Yurchenko, SN;    Tennyson, J;      (2013)    A computed room temperature line list for phosphine.                   Journal of Molecular Spectroscopy , 288    28 - 37.    10.1016/j.jms.2013.04.002 <https://doi.org/10.1016/j.jms.2013.04.002>.       Green open access   
 
document_url: https://discovery.ucl.ac.uk/id/eprint/1386422/1/1302.1997v2.pdf