title: Towards accurate ab initio predictions of the vibrational spectrum of methane.
abstract: We have carried out extensive ab initio calculations of the electronic structure of methane, and these results are used to compute vibrational energy levels. We include basis set extrapolations, core-valence correlation, relativistic effects, and Born-Oppenheimer breakdown terms in our calculations. Our ab initio predictions of the lowest lying levels are superb.
authors: NASA Ames Research Center, Moffett Field, CA 94035-1000, USA. schwenke@pegasus.arc.nasa.gov
authors: David W
authors: DW
authors: Schwenke
mesh_terms: D055598:Chemical Phenomena; D002627:Chemistry, Physical; D008697:Methane / Q000032:analysis / Q000737:chemistry*; D008962:Models, Theoretical; D013055:Spectrophotometry, Infrared / Q000379:methods*; D014732:Vibration
chemical_list: D008697:Methane