BEGIN:VCALENDAR
VERSION:2.0
PRODID:-//Talks.cam//talks.cam.ac.uk//
X-WR-CALNAME:Talks.cam
BEGIN:VEVENT
SUMMARY:ExoMol project: Molecular line lists for exoplanet and other hot a
 tmospheres - Sergey Yurchenko
DTSTART:20160212T120000Z
DTEND:20160212T124000Z
UID:TALK61352@talks.cam.ac.uk
CONTACT:Alex Thom
DESCRIPTION:The fundamental molecular data play principal role for spectra
 l\ncharacterization of astrophysical objects cool enough to form molecules
 \nin their atmospheres (cool stars\, extrosolar planets and planetary\ndis
 cs) as well as in a broad range terrestrial applications. The ExoMol\nproj
 ect aims at providing comprehensive line lists for all molecules\nlikely t
 o be observable in exoplanet atmospheres in the foreseeable\nfuture (J. Te
 nnyson and S. N. Yurchenko\, MNRAS\, 425\, 21\, 2012). The line\nlists for
  a number of key atmospheric species currently available from\nExoMol (www
 .exomol.com [2]) are H2O\, NH3\, CaH\, CaO\, MgH\, BeH\, SiO\,\nHCN/HNC\, 
 KCl\, NaCl\, CH4\, AlO\, H2CO\, ScH\, PH3\, PN\, HNO3\, SO2\, SO3 and CS.\
 nLine lists currently under construction include those for AlH\, C2\, C3\,
 \nSH\, SiH\, CrH\, TiH\, VO\, H2S\, and C2H4.\n\nFor each line list the fo
 llowing components are required: (i) nuclear\nmotion model\, implemented i
 n a computer program\, for accurate\ncalculations of rotation–vibration 
 energies and wavefunctions\; (ii)\naccurate potential energy and dipole mo
 ment functions and (iii) a\ncomputational procedure for intensity simulati
 ons based on the results\nof the nuclear motion calculations. The calculat
 ion of highly\nrotationally excited states (J up to 100) and\, even more s
 o\, the\ncalculation of huge lists of dipole transitions are computational
 ly\ndemanding in the extreme.\n\nSpecial techniques are being developed to
  treat each case. For diatomic\nmolecules we have developed a new program 
 Duo\, a flexible\, multistate\nprogram capable of solving a general diatom
 ic problem with arbitrary\nnumber and types of couplings. For small polyat
 omic molecules our main\ncalculation tools are variational programs DVR3D 
 and TROVE. For larger\npolyatomic molecules like C2H4 a combination of var
 iational and\nperturbation theory approaches is used. In this talk I will 
 discuss\ncritical points of the large-scale production of molecular line l
 ists\ninvolving high rotational excitations needed for simulating molecula
 r\nspectra at temperatures higher than 500 K.
LOCATION:Unilever Lecture Theatre\, Department of Chemistry
END:VEVENT
END:VCALENDAR