Towards accurate ab initio predictions of the vibrational spectrum of methane.
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.
Schwenke
David W
DW
NASA Ames Research Center, Moffett Field, CA 94035-1000, USA. schwenke@pegasus.arc.nasa.gov
D055598:Chemical Phenomena; D002627:Chemistry, Physical; D008697:Methane / Q000032:analysis / Q000737:chemistry*; D008962:Models, Theoretical; D013055:Spectrophotometry, Infrared / Q000379:methods*; D014732:Vibration
D008697:Methane