Full dimensional calculations of vibrational energies of H3O+ and D3O+.
We report full dimensional calculations of vibrational energies of H3O+ and D3O+ using two implementations of the code MULTIMODE. In one implementation, the reference geometry is the minimum of the potential (the standard choice for MULTIMODE). This implementation is not able to readily describe splittings in the vibrational energies due to motion through the inversion barrier. A second implementation, in which the reference geometry is the inversion saddle point, is able to describe the splittings. These full dimensional calculations are done using the realistic, though not spectroscopically accurate, potential of Ojamae, Singer and Shavitt, and the results are compared with experiment.
Bowman
Joel M
JM
Department of Chemistry and Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, GA 30322, USA. bowman@euch4e.chem.emory.edu
Huang
Xinchuan
X
Carter
Stuart
S
D055598:Chemical Phenomena; D002627:Chemistry, Physical; D003903:Deuterium / Q000032:analysis / Q000737:chemistry*; D007477:Ions; D008962:Models, Theoretical; D009861:Onium Compounds / Q000032:analysis / Q000737:chemistry*; D012984:Software; D013055:Spectrophotometry, Infrared / Q000379:methods*; D014732:Vibration
D007477:Ions; D009861:Onium Compounds; C027727:hydronium ion; D003903:Deuterium